(4aS,6aR,6bR,8aS,10S,12aR,14aS,14bR)-10-acetyloxy-2,2,9,9,12a,14a-hexamethyl-3,4,5,6a,6b,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid
PubChem CID: 162894165
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 946.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4aS,6aR,6bR,8aS,10S,12aR,14aS,14bR)-10-acetyloxy-2,2,9,9,12a,14a-hexamethyl-3,4,5,6a,6b,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.9 |
| Molecular Formula | C31H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OEHQMDICZNEUSV-TUYOCNMCSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -5.48 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.177 |
| Compound Name | (4aS,6aR,6bR,8aS,10S,12aR,14aS,14bR)-10-acetyloxy-2,2,9,9,12a,14a-hexamethyl-3,4,5,6a,6b,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 484.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.592770200000002 |
| Inchi | InChI=1S/C31H48O4/c1-19(32)35-25-12-14-29(6)21-10-13-30(7)22(20(21)8-9-23(29)28(25,4)5)11-15-31(26(33)34)17-16-27(2,3)18-24(30)31/h11,20-21,23-25H,8-10,12-18H2,1-7H3,(H,33,34)/t20-,21-,23-,24-,25+,29-,30-,31-/m1/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@]2([C@@H]3CC[C@]4([C@H]5CC(CC[C@@]5(CC=C4[C@@H]3CC[C@@H]2C1(C)C)C(=O)O)(C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Flavidus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Scutellaria Indica (Plant) Rel Props:Source_db:cmaup_ingredients