methyl 3-[(1R,4S,4aR,4bR,6aR,9R,10aS,12aR)-4,6a-dihydroxy-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9-tetramethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate
PubChem CID: 162655825
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4756456 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 988.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl 3-[(1R,4S,4aR,4bR,6aR,9R,10aS,12aR)-4,6a-dihydroxy-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9-tetramethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C30H48O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YZMVQGFWWWIYMU-NYVLNSLDSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.241 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.716 |
| Compound Name | methyl 3-[(1R,4S,4aR,4bR,6aR,9R,10aS,12aR)-4,6a-dihydroxy-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9-tetramethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.34 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 520.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.121383400000002 |
| Inchi | InChI=1S/C30H48O7/c1-25(2,35)21-14-22(32)29(6)20(27(21,4)11-10-24(34)37-7)9-8-18-19-15-26(3,17-31)12-13-30(19,36)23(33)16-28(18,29)5/h8,19-22,31-32,35-36H,9-17H2,1-7H3/t19-,20+,21?,22-,26+,27+,28+,29-,30+/m0/s1 |
| Smiles | C[C@]1(CC[C@]2([C@@H](C1)C3=CC[C@@H]4[C@@](C(C[C@@H]([C@]4([C@@]3(CC2=O)C)C)O)C(C)(C)O)(C)CCC(=O)OC)O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients