(4aS,6aR,6aR,6bR,8aR,10S,12aR)-10-hydroxy-4a-methoxycarbonyl-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-6a-carboxylic acid
PubChem CID: 132577486
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| Compound Synonyms | CHEMBL4069045 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4aS,6aR,6aR,6bR,8aR,10S,12aR)-10-hydroxy-4a-methoxycarbonyl-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-6a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C31H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ARLNJODXABGVRE-WQIBCLSBSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -4.613 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.605 |
| Compound Name | (4aS,6aR,6aR,6bR,8aR,10S,12aR)-10-hydroxy-4a-methoxycarbonyl-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-6a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 500.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.570564000000001 |
| Inchi | InChI=1S/C31H48O5/c1-26(2)14-15-30(25(35)36-7)16-17-31(24(33)34)19(20(30)18-26)8-9-22-28(5)12-11-23(32)27(3,4)21(28)10-13-29(22,31)6/h21-23,32H,8-18H2,1-7H3,(H,33,34)/t21-,22+,23-,28-,29+,30-,31+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CCC4=C5CC(CC[C@@]5(CC[C@]43C(=O)O)C(=O)OC)(C)C)C)(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Nervosum (Plant) Rel Props:Source_db:cmaup_ingredients