(13aR,15S,16R,17R,17aR)-4,7,8,9,21,22,23-Heptahydroxy-2,11,19-trioxo-13,13a,15,16,17,17a-hexahydro-2H,11H,19H-3,5-(ethanediylidene)benzo[h]dipyrano[3,2-c:4',3',2'-mn][2,6,10]benzotrioxacyclopentadecin<NL>e-15,16,17-triyl tris(3,4,5-trihydroxybenzoate)
CAS Number: 124854-12-2
Structure Viewer
Loading molecule structure...
Open the 3D tab to load the molecule viewer
Oc1cc(C(O[C@@H]([C@H]([C@H](OC(c(cc2O)cc(O)c2O)=O)O[C@@H]2COC(c(cc(c(O)c3O)O)c3Oc(c(O)c(c(C(Oc3c4O)=O)c5)-c3c3cc4O)c5O)=O)OC(c(cc4O)cc(O)c4O)=O)[C@@H]2OC3=O)=O)cc(O)c1O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C48H32O30
Molecular Weight
1088.75
Drug-likeness
-0.25527
CAS
124854-12-2
InChI key
DOTJYWQAPHIAIF-WOHMYAMESA-N
SMILES
Oc1cc(C(O[C@@H]([C@H]([C@H](OC(c(cc2O)cc(O)c2O)=O)O[C@@H]2COC(c(cc(c(O)c3O)O)c3Oc(c(O)c(c(C(Oc3c4O)=O)c5)-c3c3cc4O)c5O)=O)OC(c(cc4O)cc(O)c4O)=O)[C@@H]2OC3=O)=O)cc(O)c1O
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
| Property | Value |
| CAS Number | 124854-12-2 |
| Molecule Name | (13aR,15S,16R,17R,17aR)-4,7,8,9,21,22,23-Heptahydroxy-2,11,19-trioxo-13,13a,15,16,17,17a-hexahydro-2H,11H,19H-3,5-(ethanediylidene)benzo[h]dipyrano[3,2-c:4',3',2'-mn][2,6,10]benzotrioxacyclopentadecin<NL>e-15,16,17-triyl tris(3,4,5-trihydroxybenzoate) |
| Molecular Formula | C48H32O30 |
| SMILES | Oc1cc(C(O[C@@H]([C@H]([C@H](OC(c(cc2O)cc(O)c2O)=O)O[C@@H]2COC(c(cc(c(O)c3O)O)c3Oc(c(O)c(c(C(Oc3c4O)=O)c5)-c3c3cc4O)c5O)=O)OC(c(cc4O)cc(O)c4O)=O)[C@@H]2OC3=O)=O)cc(O)c1O |
| InChI | InChI=1S/C48H32O30/c49-17-1-11(2-18(50)29(17)58)42(65)76-40-38-26(72-48(78-44(67)13-5-21(53)31(60)22(54)6-13)41(40)77-43(66)12-3-19(51)30(59)20(52)4-12)10-71-45(68)16-9-23(55)32(61)35(64)36(16)73-37-25(57)8-14-27(34(37)63)28-15(47(70)74-38)7-24(56)33(62)3 |
| InChI Key | DOTJYWQAPHIAIF-WOHMYAMESA-N |
| CanonicalSyTyLFy | 824cecaaa21f8c3c |
| TotalMolweight | 1088.75 |
| Molecular Weight | 1088.75 |
| MonoisotopicMass | 1088.09785 |
| CLogP | 2.5559 |
| CLogS | -6.594 |
| H Acceptors | 30 |
| H Donors | 16 |
| TotalSurfaceArea | 695.92 |
| Relative PSA | 0.52857 |
| PolarSurfaceArea | 499.94 |
| Drug-likeness | -0.25527 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.24359 |
| Molecula Flexibility | 0.20953 |
| Molecular Complexity | 1.0936 |
| Fragments | 1 |
| Non HAtoms | 78 |
| NonCHAtoms | 30 |
| Electronegative Atoms | 30 |
| StereoCenters | 5 |
| Rotatable Bond | 9 |
| Rings Closures | 9 |
| Small Rings | 8 |
| Aromatic Rings | 6 |
| Aromatic Atoms | 36 |
| Sp3Atoms | 30 |
| Symmetricatoms | 9 |
| StereoCon | this enantiomer |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 | ChemrytIQ |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 | ChemrytIQ |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 | ChemrytIQ |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 | ChemrytIQ |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 | ChemrytIQ |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 | ChemrytIQ |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 | ChemrytIQ |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 | ChemrytIQ |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 | ChemrytIQ |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 | ChemrytIQ |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 | ChemrytIQ |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 | ChemrytIQ |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 | ChemrytIQ |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 | ChemrytIQ |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 | ChemrytIQ |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 | ChemrytIQ |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 | ChemrytIQ |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 | ChemrytIQ |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 | ChemrytIQ |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 | ChemrytIQ |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 | ChemrytIQ |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 | ChemrytIQ |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 | ChemrytIQ |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 | ChemrytIQ |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 | ChemrytIQ |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 | ChemrytIQ |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 | ChemrytIQ |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 | ChemrytIQ |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 | ChemrytIQ |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 | ChemrytIQ |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 | ChemrytIQ |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 | ChemrytIQ |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 | ChemrytIQ |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 | ChemrytIQ |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 | ChemrytIQ |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 | ChemrytIQ |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 | ChemrytIQ |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 | ChemrytIQ |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 | ChemrytIQ |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 | ChemrytIQ |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 | ChemrytIQ |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 | ChemrytIQ |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 | ChemrytIQ |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 | ChemrytIQ |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 | ChemrytIQ |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 | ChemrytIQ |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 | ChemrytIQ |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 | ChemrytIQ |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 | ChemrytIQ |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 | ChemrytIQ |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 | ChemrytIQ |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 | ChemrytIQ |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 | ChemrytIQ |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 | ChemrytIQ |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 | ChemrytIQ |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 | ChemrytIQ |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 | ChemrytIQ |