(4R)-4-[(3R,5S,8R,9S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID: 11875914
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| Topological Polar Surface Area | 60.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (4R)-4-[(3R,5S,8R,9S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate |
| Prediction Hob | 1.0 |
| Xlogp | 6.9 |
| Molecular Formula | C24H39O3- |
| Prediction Swissadme | 0.0 |
| Inchi Key | SMEROWZSTRWXGI-RKINGTPMSA-M |
| Fcsp3 | 0.9583333333333334 |
| Logs | -5.131 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.417 |
| Compound Name | (4R)-4-[(3R,5S,8R,9S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 375.29 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 375.29 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 375.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.602652600000001 |
| Inchi | InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16+,17-,18+,19-,20-,21+,23+,24-/m1/s1 |
| Smiles | C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[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 Lithocarpus Polystachyus (Plant) Rel Props:Source_db:cmaup_ingredients