(2R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bR)-10-hydroxy-2,9-bis(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one
PubChem CID: 14395537
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 911.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bR)-10-hydroxy-2,9-bis(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C30H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MCXBUCDXRNABAN-HTBPSTMTSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.244 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.535 |
| Compound Name | (2R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bR)-10-hydroxy-2,9-bis(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.933702000000003 |
| Inchi | InChI=1S/C30H48O4/c1-25(17-31)15-20-19-7-8-22-27(3)11-10-23(33)28(4,18-32)21(27)9-12-30(22,6)29(19,5)14-13-26(20,2)24(34)16-25/h7,20-23,31-33H,8-18H2,1-6H3/t20-,21-,22-,23+,25-,26-,27+,28-,29-,30-/m1/s1 |
| Smiles | C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4C[C@@](CC5=O)(C)CO)C)C)C)(C)CO)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients