(1R,3S,5R,7S,8S)-1-benzoyl-6,6-dimethyl-3,5-bis(3-methylbut-2-enyl)-8-(2-oxopropyl)adamantane-2,4,9-trione
PubChem CID: 86302537
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| Compound Synonyms | CHEMBL3236489 |
|---|---|
| Topological Polar Surface Area | 85.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1R,3S,5R,7S,8S)-1-benzoyl-6,6-dimethyl-3,5-bis(3-methylbut-2-enyl)-8-(2-oxopropyl)adamantane-2,4,9-trione |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C32H38O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VFDSADAZGWKTDR-FURYIGOFSA-N |
| Fcsp3 | 0.53125 |
| Logs | -5.058 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.699 |
| Compound Name | (1R,3S,5R,7S,8S)-1-benzoyl-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 | 502.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 502.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.435536200000002 |
| Inchi | InChI=1S/C32H38O5/c1-19(2)13-15-30-18-24-23(17-21(5)33)32(27(30)36,25(34)22-11-9-8-10-12-22)28(37)31(26(30)35,29(24,6)7)16-14-20(3)4/h8-14,23-24H,15-18H2,1-7H3/t23-,24-,30-,31+,32+/m0/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=CC=C4)CC(=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Oblongifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all