methyl 3-[(1R,4S,4aR,4bR,6aR,10aS,12aR)-4,6a-dihydroxy-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate
PubChem CID: 162644952
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| Compound Synonyms | CHEMBL4740142 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 966.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl 3-[(1R,4S,4aR,4bR,6aR,10aS,12aR)-4,6a-dihydroxy-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C30H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OFESZDBWOHPKSQ-MDQIGOBXSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.763 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.677 |
| Compound Name | methyl 3-[(1R,4S,4aR,4bR,6aR,10aS,12aR)-4,6a-dihydroxy-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 504.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.863089600000002 |
| Inchi | InChI=1S/C30H48O6/c1-25(2)13-14-30(35)19(16-25)18-9-10-20-27(5,12-11-24(33)36-8)21(26(3,4)34)15-22(31)29(20,7)28(18,6)17-23(30)32/h9,19-22,31,34-35H,10-17H2,1-8H3/t19-,20+,21?,22-,27+,28+,29-,30+/m0/s1 |
| Smiles | C[C@@]12CC(=O)[C@]3(CCC(C[C@H]3C1=CC[C@H]4[C@]2([C@H](CC([C@]4(C)CCC(=O)OC)C(C)(C)O)O)C)(C)C)O |
| 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