[(1R,2S,3R,4S,4aR,6aR,6aS,6bR,8R,8aR,12aR,14bS)-3,4,8-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate
PubChem CID: 15508092
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2S,3R,4S,4aR,6aR,6aS,6bR,8R,8aR,12aR,14bS)-3,4,8-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C32H50O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VOBAGMPXXJJXJW-RSIPRWAKSA-N |
| Fcsp3 | 0.875 |
| Logs | -4.268 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.939 |
| Compound Name | [(1R,2S,3R,4S,4aR,6aR,6aS,6bR,8R,8aR,12aR,14bS)-3,4,8-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 530.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.578625200000003 |
| Inchi | InChI=1S/C32H50O6/c1-17-18(2)25(36)27(37)32(16-38-19(3)33)14-13-30(7)20(24(17)32)9-10-22-29(6)12-11-23(35)28(4,5)26(29)21(34)15-31(22,30)8/h9,17-18,21-22,24-27,34,36-37H,10-16H2,1-8H3/t17-,18-,21+,22+,24-,25+,26-,27+,29+,30+,31+,32-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]2C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5[C@@H](C[C@]4([C@@]3(CC[C@]2([C@@H]([C@@H]1O)O)COC(=O)C)C)C)O)(C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cordia Multispicata (Plant) Rel Props:Source_db:cmaup_ingredients