(3aS,4S,5E,9S,10E,11aS)-9-[[(3R,3aS,4R,5E,9E,11aS)-4-hydroxy-6,10-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methyl]-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-2-one
PubChem CID: 162922108
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3aS,4S,5E,9S,10E,11aS)-9-[[(3R,3aS,4R,5E,9E,11aS)-4-hydroxy-6,10-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methyl]-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C30H40O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LBGWJDAAVFZTFT-JLYIVZDXSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.137 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.479 |
| Compound Name | (3aS,4S,5E,9S,10E,11aS)-9-[[(3R,3aS,4R,5E,9E,11aS)-4-hydroxy-6,10-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methyl]-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 496.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -4.847292800000002 |
| Inchi | InChI=1S/C30H40O6/c1-16-7-6-8-17(2)13-25-28(24(32)11-16)22(30(34)36-25)15-21-10-9-18(3)12-23(31)27-20(5)29(33)35-26(27)14-19(21)4/h8,11-12,14,21-28,31-32H,5-7,9-10,13,15H2,1-4H3/b16-11+,17-8+,18-12+,19-14+/t21-,22+,23-,24+,25-,26-,27-,28-/m0/s1 |
| Smiles | C/C/1=C\[C@H]([C@H]2[C@H](C/C(=C/CC1)/C)OC(=O)[C@@H]2C[C@@H]\3CC/C(=C/[C@@H]([C@H]4[C@H](/C=C3\C)OC(=O)C4=C)O)/C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citropsis Articulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients