(4R,4aS,6aS,6aS,6bR,8aR,11S,12aS,14aS,14bS)-8a,11-bis(hydroxymethyl)-4,4a,6a,6b,11,14a-hexamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
PubChem CID: 21636461
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL166673, CHEMBL523812 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 823.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (4R,4aS,6aS,6aS,6bR,8aR,11S,12aS,14aS,14bS)-8a,11-bis(hydroxymethyl)-4,4a,6a,6b,11,14a-hexamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.6 |
| Molecular Formula | C30H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZMSNKXDPESNSSS-SZZHBACVSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -3.077 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.653 |
| Compound Name | (4R,4aS,6aS,6aS,6bR,8aR,11S,12aS,14aS,14bS)-8a,11-bis(hydroxymethyl)-4,4a,6a,6b,11,14a-hexamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.722707400000003 |
| Inchi | InChI=1S/C30H50O3/c1-20-21(33)7-8-22-26(20,3)10-9-23-27(22,4)12-13-29(6)24-17-25(2,18-31)11-15-30(24,19-32)16-14-28(23,29)5/h20,22-24,31-32H,7-19H2,1-6H3/t20-,22+,23-,24-,25-,26+,27-,28+,29-,30+/m0/s1 |
| Smiles | C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)CO)CO)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynanchum Wilfordii (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Geranium Wilfordii (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Tripterygium Doianum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Tripterygium Regelii (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all