methyl (4S)-4-[(3S,8S,9R,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID: 162850704
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (4S)-4-[(3S,8S,9R,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C25H40O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IMNIZYXAQQBADI-JXNJIBEZSA-N |
| Fcsp3 | 0.88 |
| Logs | -5.115 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.755 |
| Compound Name | methyl (4S)-4-[(3S,8S,9R,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 388.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.554370400000001 |
| Inchi | InChI=1S/C25H40O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h6,16,18-22,26H,5,7-15H2,1-4H3/t16-,18-,19-,20-,21-,22+,24-,25+/m0/s1 |
| Smiles | C[C@@H](CCC(=O)OC)[C@@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients