(1R,3S,5R,7S,8R)-1-(3,4-dihydroxybenzoyl)-6,6-dimethyl-3,5-bis(3-methylbut-2-enyl)-8-(2-oxopropyl)adamantane-2,4,9-trione
PubChem CID: 90670996
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| Compound Synonyms | CHEMBL3236490 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3S,5R,7S,8R)-1-(3,4-dihydroxybenzoyl)-6,6-dimethyl-3,5-bis(3-methylbut-2-enyl)-8-(2-oxopropyl)adamantane-2,4,9-trione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Is Pains | True |
| Molecular Formula | C32H38O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ANLQHTCKGBOPQY-FNOHMWBYSA-N |
| Fcsp3 | 0.53125 |
| Rotatable Bond Count | 8.0 |
| Compound Name | (1R,3S,5R,7S,8R)-1-(3,4-dihydroxybenzoyl)-6,6-dimethyl-3,5-bis(3-methylbut-2-enyl)-8-(2-oxopropyl)adamantane-2,4,9-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.262 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 534.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 534.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.1804699538461545 |
| Inchi | InChI=1S/C32H38O7/c1-17(2)10-12-30-16-22-21(14-19(5)33)32(27(30)38,25(36)20-8-9-23(34)24(35)15-20)28(39)31(26(30)37,29(22,6)7)13-11-18(3)4/h8-11,15,21-22,34-35H,12-14,16H2,1-7H3/t21-,22+,30+,31-,32-/m1/s1 |
| Smiles | CC(=CC[C@@]12C[C@H]3[C@H]([C@@](C1=O)(C(=O)[C@@](C2=O)(C3(C)C)CC=C(C)C)C(=O)C4=CC(=C(C=C4)O)O)CC(=O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Oblongifolia (Plant) Rel Props:Source_db:cmaup_ingredients