(12Z,14Z,24Z)-5,17,19-Trihydroxy-9-{2-[N'-(2-hydroxyethyl)carbamimidoyl]hydrazinyl}-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,11-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoazeno)napht<NL>ho[2,1-b]furan-21-yl acetate
CAS Number: 34219-38-0
Structure Viewer
Loading molecule structure...
Open the 3D tab to load the molecule viewer
CC(C(C(C)C(C(C)C(/C=C\OC(C)(C(c1c2C(NN/C(/N)=N/CCO)=C/C3=N/C(/C(/C)=C\C=C/C4C)=O)=O)Oc1c(C)c(O)c2C3=O)OC)OC(C)=O)O)C4O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C40H53N5O12
Molecular Weight
795.884
Drug-likeness
6.8225
CAS
34219-38-0
InChI key
IJQHHTXJNXLOEX-UHFFFAOYSA-N
SMILES
CC(C(C(C)C(C(C)C(/C=C\OC(C)(C(c1c2C(NN/C(/N)=N/CCO)=C/C3=N/C(/C(/C)=C\C=C/C4C)=O)=O)Oc1c(C)c(O)c2C3=O)OC)OC(C)=O)O)C4O
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
| Property | Value |
| CAS Number | 34219-38-0 |
| Molecule Name | (12Z,14Z,24Z)-5,17,19-Trihydroxy-9-{2-[N'-(2-hydroxyethyl)carbamimidoyl]hydrazinyl}-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,11-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoazeno)napht<NL>ho[2,1-b]furan-21-yl acetate |
| Molecular Formula | C40H53N5O12 |
| SMILES | CC(C(C(C)C(C(C)C(/C=C\OC(C)(C(c1c2C(NN/C(/N)=N/CCO)=C/C3=N/C(/C(/C)=C\C=C/C4C)=O)=O)Oc1c(C)c(O)c2C3=O)OC)OC(C)=O)O)C4O |
| InChI | InChI=1S/C40H53N5O12/c1-18-11-10-12-19(2)38(53)43-26-17-25(44-45-39(41)42-14-15-46)28-29(34(26)51)33(50)23(6)36-30(28)37(52)40(8,57-36)55-16-13-27(54-9)20(3)35(56-24(7)47)22(5)32(49)21(4)31(18)48/h10-13,16-18,20-22,27,31-32,35,44,46,48-50H,14-15H2,1-9H3,( |
| InChI Key | IJQHHTXJNXLOEX-UHFFFAOYSA-N |
| CanonicalSyTyLFy | 5b765166213b4835 |
| TotalMolweight | 795.884 |
| Molecular Weight | 795.884 |
| MonoisotopicMass | 795.369075 |
| CLogP | 2.1122 |
| CLogS | -6.785 |
| H Acceptors | 17 |
| H Donors | 7 |
| TotalSurfaceArea | 597.23 |
| Relative PSA | 0.34454 |
| PolarSurfaceArea | 260.92 |
| Drug-likeness | 6.8225 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.36842 |
| Molecula Flexibility | 0.39311 |
| Molecular Complexity | 1.0498 |
| Fragments | 1 |
| Non HAtoms | 57 |
| NonCHAtoms | 17 |
| Electronegative Atoms | 17 |
| StereoCenters | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 28 |
| BasicNitrogens | 1 |
| StereoCon | unknown chirality |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 | ChemrytIQ |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 | ChemrytIQ |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 | ChemrytIQ |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 | ChemrytIQ |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 | ChemrytIQ |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 | ChemrytIQ |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 | ChemrytIQ |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 | ChemrytIQ |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 | ChemrytIQ |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 | ChemrytIQ |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 | ChemrytIQ |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 | ChemrytIQ |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 | ChemrytIQ |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 | ChemrytIQ |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 | ChemrytIQ |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 | ChemrytIQ |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 | ChemrytIQ |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 | ChemrytIQ |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 | ChemrytIQ |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 | ChemrytIQ |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 | ChemrytIQ |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 | ChemrytIQ |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 | ChemrytIQ |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 | ChemrytIQ |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 | ChemrytIQ |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 | ChemrytIQ |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 | ChemrytIQ |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 | ChemrytIQ |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 | ChemrytIQ |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 | ChemrytIQ |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 | ChemrytIQ |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 | ChemrytIQ |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 | ChemrytIQ |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 | ChemrytIQ |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 | ChemrytIQ |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 | ChemrytIQ |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 | ChemrytIQ |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 | ChemrytIQ |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 | ChemrytIQ |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 | ChemrytIQ |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 | ChemrytIQ |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 | ChemrytIQ |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 | ChemrytIQ |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 | ChemrytIQ |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 | ChemrytIQ |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 | ChemrytIQ |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 | ChemrytIQ |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 | ChemrytIQ |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 | ChemrytIQ |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 | ChemrytIQ |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 | ChemrytIQ |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 | ChemrytIQ |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 | ChemrytIQ |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 | ChemrytIQ |