Chemical : (14Z)-5,19,21,23,24-Pentahydroxy-4,8,12,16,18,22,24,26-octamethyl-11,27,29-trioxo-11,16,17,18,19,20,21,22,23,24-decahydro-2H,10H-17,20-(epoxymethano)-6,9-methano[1,3]dioxino[4,5,6-uv][4]benzazacyclotr
Casrn : 55029-67-9 |
MolName : (14Z)-5,19,21,23,24-Pentahydroxy-4,8,12,16,18,22,24,26-octamethyl-11,27,29-trioxo-11,16,17,18,19,20,21,22,23,24-decahydro-2H,10H-17,20-(epoxymethano)-6,9-methano[1,3]dioxino[4,5,6-uv][4]benzazacyclotr |
MolecularFormula : C39H47NO13 |
Smiles : CC(C(C1C(C(C)C(C(C)(C=C(C)C(OCO2)=C(C3=C(C(C)=C4NC(C(C)=C/C=C\C5C)=O)OC(C)=O)C2=C(C)C(O)=C3C4=O)O)O)O)O)C5OC1=O |
InChI : InChI=1S/C39H47NO13/c1-15-11-10-12-16(2)37(47)40-27-18(4)35(52-22(8)41)23-24(31(27)45)28(42)20(6)34-25(23)33(50-14-51-34)17(3)13-39(9,49)36(46)21(7)30(44)26-29(43)19(5)32(15)53-38(26)48/h10-13,15,19,21,26,29-30,32,36,42-44,46,49H,14H2,1-9H3,(H,40,47) |
InChIK : DJJSJLFUOULKNI-UHFFFAOYSA-N |
CanonicalSyTyLFy : ebec6f037f83215a |
TotalMolweight : 737.796 |
Molweight : 737.796 |
MonoisotopicMass : 737.304744 |
CLogP : 3.0304 |
CLogS : -5.318 |
H Acceptors : 14 |
H Donors : 6 |
TotalSurfaceArea : 525.24 |
Relative PSA : 0.32199 |
PolarSurfaceArea : 218.38 |
Druglikeness : 6.7488 |
Mutagenic : low |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.30189 |
Molecula Flexibility : 0.33935 |
Molecular Complexity : 1.0882 |
Fragments : 1 |
Non HAtoms : 53 |
NonCHAtoms : 14 |
Electronegative Atoms : 14 |
StereoCenters : 9 |
Rotatable Bond : 2 |
Rings Closures : 5 |
Small Rings : 4 |
Sp3Atoms : 28 |
Amides : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
2 Click to Load Molecule - (14Z)-5,19,21,23,24-Pentahydroxy-4,8,12,16,18,22,24,26-octamethyl-11,27,29-trioxo-11,16,17,18,19,20,21,22,23,24-decahydro-2H,10H-17,20-(epoxymethano)-6,9-methano[1,3]dioxino[4,5,6-uv][4]benzazacyclotr
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