(2S)-2-[(3S,5R,10S,12R,13R,14S,17R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
PubChem CID: 101290463
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 795.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S)-2-[(3S,5R,10S,12R,13R,14S,17R)-3,12-dihydroxy-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 | 4.3 |
| Molecular Formula | C25H38O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BRPIABZRYYNFFV-MUNARKKMSA-N |
| Fcsp3 | 0.8 |
| Logs | -5.572 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.993 |
| Compound Name | (2S)-2-[(3S,5R,10S,12R,13R,14S,17R)-3,12-dihydroxy-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 Swissadme | 1.0 |
| Exact Mass | 402.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 402.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.900365000000001 |
| Inchi | InChI=1S/C25H38O4/c1-14(21(28)29)15-9-12-24(5)16-7-8-18-22(2,3)19(26)10-11-23(18,4)17(16)13-20(27)25(15,24)6/h7,13-15,18-20,26-27H,8-12H2,1-6H3,(H,28,29)/t14-,15+,18-,19-,20+,23+,24-,25-/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@]2([C@@]1([C@@H](C=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C)C(=O)O |
| Nring | 2.0 |
| 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