(1S,6S)-6-[(3R)-3-[(1'S,3R,6S,7S,7aS)-7-(2-carboxyethyl)-1',7-dimethyl-3'-methylidene-6-prop-1-en-2-ylspiro[2,5,6,7a-tetrahydro-1H-indene-3,2'-cyclopentane]-1'-yl]butanoyl]-1-methyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID: 57342269
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| Compound Synonyms | CHEMBL3758813 |
|---|---|
| Topological Polar Surface Area | 91.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,6S)-6-[(3R)-3-[(1'S,3R,6S,7S,7aS)-7-(2-carboxyethyl)-1',7-dimethyl-3'-methylidene-6-prop-1-en-2-ylspiro[2,5,6,7a-tetrahydro-1H-indene-3,2'-cyclopentane]-1'-yl]butanoyl]-1-methyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 8.6 |
| Molecular Formula | C40H58O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUKVPJYMFYPFEB-YKYSJNPSSA-N |
| Fcsp3 | 0.675 |
| Logs | -4.651 |
| Rotatable Bond Count | 12.0 |
| Logd | 5.049 |
| Compound Name | (1S,6S)-6-[(3R)-3-[(1'S,3R,6S,7S,7aS)-7-(2-carboxyethyl)-1',7-dimethyl-3'-methylidene-6-prop-1-en-2-ylspiro[2,5,6,7a-tetrahydro-1H-indene-3,2'-cyclopentane]-1'-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 | -8.284273800000003 |
| Inchi | InChI=1S/C40H58O5/c1-25(2)11-10-12-29-16-19-38(8,36(44)45)33(24-29)34(41)23-28(6)39(9)21-15-27(5)40(39)22-17-31-32(40)14-13-30(26(3)4)37(31,7)20-18-35(42)43/h11,14,16,28,30-31,33H,3,5,10,12-13,15,17-24H2,1-2,4,6-9H3,(H,42,43)(H,44,45)/t28-,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(CCC(=C)[C@]23CC[C@@H]4C3=CC[C@H]([C@]4(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