(1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-9-hydroxy-10-(4-hydroxybenzoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
PubChem CID: 132525299
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| Compound Synonyms | CHEMBL3912760 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-9-hydroxy-10-(4-hydroxybenzoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 9.1 |
| Molecular Formula | C37H52O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JRPJLHFDWZIAQR-AQKPKIRRSA-N |
| Fcsp3 | 0.7297297297297297 |
| Logs | -3.908 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.406 |
| Compound Name | (1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-9-hydroxy-10-(4-hydroxybenzoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.376 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 592.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.028021213953492 |
| Inchi | InChI=1S/C37H52O6/c1-21(2)24-14-17-37(32(41)42)19-18-35(6)25(29(24)37)12-13-28-34(5)20-26(43-31(40)22-8-10-23(38)11-9-22)30(39)33(3,4)27(34)15-16-36(28,35)7/h8-11,24-30,38-39H,1,12-20H2,2-7H3,(H,41,42)/t24-,25+,26+,27-,28+,29+,30-,34-,35+,36+,37-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)OC(=O)C6=CC=C(C=C6)O)C)C)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients