methyl 3-[(1S,2S,4S,4aR,4bR,6aR,9R,10aS,12aR)-4,6a-dihydroxy-9-(hydroxymethyl)-1,4a,4b,9-tetramethyl-6-oxo-2-prop-1-en-2-yl-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate
PubChem CID: 162643814
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| Compound Synonyms | CHEMBL4776228 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 986.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl 3-[(1S,2S,4S,4aR,4bR,6aR,9R,10aS,12aR)-4,6a-dihydroxy-9-(hydroxymethyl)-1,4a,4b,9-tetramethyl-6-oxo-2-prop-1-en-2-yl-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C30H46O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NJHPJMZBOYLZTA-BNQSOEFWSA-N |
| Fcsp3 | 0.8 |
| Logs | -5.408 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.057 |
| Compound Name | methyl 3-[(1S,2S,4S,4aR,4bR,6aR,9R,10aS,12aR)-4,6a-dihydroxy-9-(hydroxymethyl)-1,4a,4b,9-tetramethyl-6-oxo-2-prop-1-en-2-yl-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 502.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.853890400000002 |
| Inchi | InChI=1S/C30H46O6/c1-18(2)20-14-23(32)29(6)22(27(20,4)11-10-25(34)36-7)9-8-19-21-15-26(3,17-31)12-13-30(21,35)24(33)16-28(19,29)5/h8,20-23,31-32,35H,1,9-17H2,2-7H3/t20-,21-,22+,23-,26+,27-,28+,29-,30+/m0/s1 |
| Smiles | CC(=C)[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCC(=O)OC)CC=C3[C@]2(CC(=O)[C@@]4([C@H]3C[C@](CC4)(C)CO)O)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients