(3S,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylideneoctan-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID: 163018542
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 797.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylideneoctan-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 8.5 |
| Molecular Formula | C30H46O |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHJNQTHKBYAFSO-YIEJUBFWSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -6.858 |
| Rotatable Bond Count | 7.0 |
| Logd | 6.538 |
| Compound Name | (3S,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylideneoctan-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.355 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 422.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.3852214000000025 |
| Inchi | InChI=1S/C30H46O/c1-7-20(3)22(8-2)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31)15-17-29(23,5)28(25)16-18-30(26,27)6/h11-12,16,21-22,24,26-27,31H,3,7-10,13-15,17-19H2,1-2,4-6H3/t21-,22-,24+,26-,27+,29+,30-/m1/s1 |
| Smiles | CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC=C3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)CC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Pierrei (Plant) Rel Props:Source_db:cmaup_ingredients