methyl 3-[(1R,4aR,4bS,6aS,9R,10aS,12aR)-6a,9-bis(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: 162652529
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| Compound Synonyms | CHEMBL4752143 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 971.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl 3-[(1R,4aR,4bS,6aS,9R,10aS,12aR)-6a,9-bis(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 | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C31H50O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJYMNQYJSOKROX-GKQHEYMJSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -4.007 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.312 |
| Compound Name | methyl 3-[(1R,4aR,4bS,6aS,9R,10aS,12aR)-6a,9-bis(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 | 518.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 518.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0637570000000025 |
| Inchi | InChI=1S/C31H50O6/c1-26(2,36)22-10-13-29(5)23(28(22,4)12-11-25(35)37-7)9-8-20-21-16-27(3,18-32)14-15-31(21,19-33)24(34)17-30(20,29)6/h8,21-23,32-33,36H,9-19H2,1-7H3/t21-,22?,23+,27+,28-,29+,30+,31+/m0/s1 |
| Smiles | C[C@]1(CC[C@]2([C@@H](C1)C3=CC[C@H]4[C@]([C@@]3(CC2=O)C)(CCC([C@]4(C)CCC(=O)OC)C(C)(C)O)C)CO)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