(1S,6S)-6-[(3R)-3-[(1'S,3R,6S,7S,7aS)-7-(3-methoxy-3-oxopropyl)-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: 57342270
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3758616 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| 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-(3-methoxy-3-oxopropyl)-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 | 8.9 |
| Molecular Formula | C41H60O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KUQSHHCADNVSHW-VNSHOOHESA-N |
| Fcsp3 | 0.6829268292682927 |
| Logs | -4.414 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.304 |
| Compound Name | (1S,6S)-6-[(3R)-3-[(1'S,3R,6S,7S,7aS)-7-(3-methoxy-3-oxopropyl)-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 | 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 | -8.506841200000004 |
| Inchi | InChI=1S/C41H60O5/c1-26(2)12-11-13-30-17-20-39(8,37(44)45)34(25-30)35(42)24-29(6)40(9)22-16-28(5)41(40)23-18-32-33(41)15-14-31(27(3)4)38(32,7)21-19-36(43)46-10/h12,15,17,29,31-32,34H,3,5,11,13-14,16,18-25H2,1-2,4,6-10H3,(H,44,45)/t29-,31+,32-,34-,38+,39+,40+,41+/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)OC)C(=C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abies Balsamea (Plant) Rel Props:Source_db:cmaup_ingredients