(1R,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(2-carboxyethyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID: 127028344
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| Compound Synonyms | CHEMBL3758968 |
|---|---|
| Topological Polar Surface Area | 91.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(2-carboxyethyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 8.7 |
| Molecular Formula | C40H58O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ARVRKAPMVNCXMR-YBXUAVSNSA-N |
| Fcsp3 | 0.675 |
| Logs | -4.78 |
| Rotatable Bond Count | 12.0 |
| Logd | 5.131 |
| Compound Name | (1R,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(2-carboxyethyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 618.428 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.428 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 618.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.372473800000002 |
| Inchi | InChI=1S/C40H58O5/c1-25(2)11-10-12-28-15-19-38(7,36(44)45)33(24-28)34(41)23-27(5)39(8)21-17-32-29-13-14-30(26(3)4)37(6,20-18-35(42)43)31(29)16-22-40(32,39)9/h11,13-15,27,30-31,33H,3,10,12,16-24H2,1-2,4-9H3,(H,42,43)(H,44,45)/t27-,30+,31-,33+,37+,38-,39+,40-/m1/s1 |
| Smiles | C[C@H](CC(=O)[C@@H]1CC(=CC[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)O)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