(1R,6R)-6-[(3R)-3-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID: 127027698
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| Compound Synonyms | CHEMBL3759557 |
|---|---|
| Topological Polar Surface Area | 91.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,6R)-6-[(3R)-3-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 9.2 |
| Molecular Formula | C40H60O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SKSOQWGOGVFFHE-ZOWHABROSA-N |
| Fcsp3 | 0.725 |
| Logs | -4.952 |
| Rotatable Bond Count | 12.0 |
| Logd | 5.66 |
| Compound Name | (1R,6R)-6-[(3R)-3-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[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 | 620.444 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.444 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 620.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.699973000000002 |
| Inchi | InChI=1S/C40H60O5/c1-25(2)11-10-12-28-13-14-33(38(7,24-28)36(44)45)34(41)23-27(5)30-17-21-40(9)32-16-15-29(26(3)4)37(6,20-19-35(42)43)31(32)18-22-39(30,40)8/h11,13,16,27,29-31,33H,3,10,12,14-15,17-24H2,1-2,4-9H3,(H,42,43)(H,44,45)/t27-,29+,30-,31-,33+,37+,38-,39-,40+/m1/s1 |
| Smiles | C[C@H](CC(=O)[C@@H]1CC=C(C[C@@]1(C)C(=O)O)CCC=C(C)C)[C@H]2CC[C@@]3([C@@]2(CC[C@@H]4C3=CC[C@H]([C@]4(C)CCC(=O)O)C(=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