methyl 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]propanoate
PubChem CID: 156011976
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| Compound Synonyms | CHEMBL4636933 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 901.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl 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]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C31H50O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OKSUWPVDDAACIR-QXNRGMECSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -5.101 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.072 |
| Compound Name | methyl 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]propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 502.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.467263200000003 |
| Inchi | InChI=1S/C31H50O5/c1-20(2)22-8-9-24-28(4)13-11-23(21-7-10-25(36-17-21)29(5,34)19-32)27(28,3)15-16-31(24)18-30(22,31)14-12-26(33)35-6/h21-25,32,34H,1,7-19H2,2-6H3/t21-,22+,23-,24+,25-,27-,28+,29-,30-,31+/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)OC)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