(2R,6bR,12aR)-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: 5315319
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | MCXBUCDXRNABAN-SPXSMXRWSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Compound Name | (2R,6bR,12aR)-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 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 911.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,6bR,12aR)-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 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 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@]12CCC(C(C1CC[C@@]3(C2CC=C4C3(CCC5(C4C[C@@](CC5=O)(C)CO)C)C)C)(C)CO)O |
| Xlogp | 5.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H48O4 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cephalotaxus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients