3beta-hydroxy-4,4,14alpha-trimethyl-5alpha-pregna-7,9(11)-diene-20S-carboxylic acid
PubChem CID: 101290462
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| Compound Synonyms | 3beta-hydroxy-4,4,14alpha-trimethyl-5alpha-pregna-7,9(11)-diene-20S-carboxylic acid, (2S)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid, (2S)-2-((3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta(a)phenanthren-17-yl)propanoic acid, CHEBI:212834 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 762.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C25H38O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UTSCVCXUBUMWOX-ICDOJPABSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.413 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.881 |
| Compound Name | 3beta-hydroxy-4,4,14alpha-trimethyl-5alpha-pregna-7,9(11)-diene-20S-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 386.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.500471200000001 |
| Inchi | InChI=1S/C25H38O3/c1-15(21(27)28)16-9-13-25(6)18-7-8-19-22(2,3)20(26)11-12-23(19,4)17(18)10-14-24(16,25)5/h7,10,15-16,19-20,26H,8-9,11-14H2,1-6H3,(H,27,28)/t15-,16+,19-,20-,23+,24+,25-/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Major (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Uncaria Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients