(1aR,3S,4aS,7S,8aS)-7-hydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one
PubChem CID: 16083146
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| Compound Synonyms | CHEMBL526754 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 70.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | YAVBMUREITUUBC-BWZKGVDQSA-N |
| Fcsp3 | 0.9666666666666668 |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 34.0 |
| Compound Name | (1aR,3S,4aS,7S,8aS)-7-hydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.371 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 825.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 474.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1aR,3S,4aS,7S,8aS)-7-hydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -6.170601200000003 |
| Inchi | InChI=1S/C30H50O4/c1-17(2)19(4)28(6)16-24(28)18(3)22-8-9-23(27(22,5)12-13-31)21-14-25-30(34-25)15-20(32)10-11-29(30,7)26(21)33/h17-25,31-32H,8-16H2,1-7H3/t18-,19+,20-,21-,22+,23-,24+,25+,27+,28+,29+,30+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@H]([C@]1(C)CCO)[C@@H]2C[C@@H]3[C@]4(O3)C[C@H](CC[C@@]4(C2=O)C)O)[C@H]5C[C@]5(C)[C@H](C)C(C)C |
| Xlogp | 6.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H50O4 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picris Kamtschatica (Plant) Rel Props:Source_db:cmaup_ingredients