(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
PubChem CID: 11004815
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| Compound Synonyms | CHEMBL468237 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 701.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Is Pains | False |
| Molecular Formula | C29H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NZSAHCYFUVNLPX-VYNSOXFUSA-N |
| Fcsp3 | 0.9310344827586208 |
| Rotatable Bond Count | 6.0 |
| Compound Name | (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.376 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 446.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 446.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.548039200000001 |
| Inchi | InChI=1S/C29H50O3/c1-7-19(17(2)3)14-25(31)18(4)22-8-9-23-27-24(11-13-29(22,23)6)28(5)12-10-21(30)15-20(28)16-26(27)32/h16-19,21-27,30-32H,7-15H2,1-6H3/t18-,19+,21-,22+,23-,24-,25+,26+,27-,28-,29+/m0/s1 |
| Smiles | CC[C@H](C[C@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)O)C(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Verbena Litoralis (Plant) Rel Props:Source_db:cmaup_ingredients