3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(3S,6R)-6-[(2R)-1,2-dihydroxypropan-2-yl]oxan-3-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
PubChem CID: 156021468
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| Compound Synonyms | CHEMBL4647096 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 886.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(3S,6R)-6-[(2R)-1,2-dihydroxypropan-2-yl]oxan-3-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C30H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZJAZAQFOIDPQLJ-OQJNHJQRSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.431 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.593 |
| Compound Name | 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(3S,6R)-6-[(2R)-1,2-dihydroxypropan-2-yl]oxan-3-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.244695800000002 |
| Inchi | InChI=1S/C30H48O5/c1-19(2)21-7-8-23-27(4)12-10-22(20-6-9-24(35-16-20)28(5,34)18-31)26(27,3)14-15-30(23)17-29(21,30)13-11-25(32)33/h20-24,31,34H,1,6-18H2,2-5H3,(H,32,33)/t20-,21+,22-,23+,24-,26-,27+,28-,29-,30+/m1/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@H]2[C@@]3(CC[C@@H]([C@]3(CC[C@@]24[C@@]1(C4)CCC(=O)O)C)[C@@H]5CC[C@@H](OC5)[C@@](C)(CO)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients