(1R,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(3-methoxy-3-oxopropyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID: 127028677
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| Compound Synonyms | CHEMBL3759267 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(3-methoxy-3-oxopropyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 9.0 |
| Molecular Formula | C41H60O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CQLXQMNRLRRKMX-KQCKWAPYSA-N |
| Fcsp3 | 0.6829268292682927 |
| Logs | -5.796 |
| Rotatable Bond Count | 13.0 |
| Logd | 5.479 |
| Compound Name | (1R,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(3-methoxy-3-oxopropyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 632.444 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.444 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 632.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.6013412 |
| Inchi | InChI=1S/C41H60O5/c1-26(2)12-11-13-29-14-16-34(39(7,25-29)37(44)45)35(42)24-28(5)40(8)22-19-33-30-15-17-31(27(3)4)38(6,21-20-36(43)46-10)32(30)18-23-41(33,40)9/h12,14-15,17,28,31-32,34H,3,11,13,16,18-25H2,1-2,4-10H3,(H,44,45)/t28-,31+,32-,34+,38+,39-,40+,41-/m1/s1 |
| Smiles | C[C@H](CC(=O)[C@@H]1CC=C(C[C@@]1(C)C(=O)O)CCC=C(C)C)[C@@]2(CCC3=C4C=C[C@H]([C@]([C@@H]4CC[C@]32C)(C)CCC(=O)OC)C(=C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abies Balsamea (Plant) Rel Props:Source_db:cmaup_ingredients