(2R,4S)-4-[(3R,5S,8S,9R,10S,12S,13R,14R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxypentanoic acid
PubChem CID: 162896456
Connections displayed (default: 10).
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| Topological Polar Surface Area | 98.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 637.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2R,4S)-4-[(3R,5S,8S,9R,10S,12S,13R,14R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxypentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C24H40O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JVQJVQQIJKFTBS-HSZCGDARSA-N |
| Fcsp3 | 0.9583333333333334 |
| Logs | -3.772 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.384 |
| Compound Name | (2R,4S)-4-[(3R,5S,8S,9R,10S,12S,13R,14R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxypentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 408.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9676898000000014 |
| Inchi | InChI=1S/C24H40O5/c1-13(10-20(26)22(28)29)17-6-7-18-16-5-4-14-11-15(25)8-9-23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17+,18+,19+,20+,21-,23-,24+/m0/s1 |
| Smiles | C[C@@H](C[C@H](C(=O)O)O)[C@H]1CC[C@H]2[C@@]1([C@H](C[C@@H]3[C@@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Araucaria Bidwillii (Plant) Rel Props:Source_db:cmaup_ingredients