3-[(1R,4aR,4bS,6aR,9R,10aS,12aR)-6a-hydroxy-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]propanoic acid
PubChem CID: 162653910
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| Compound Synonyms | CHEMBL4753786 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 939.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 3-[(1R,4aR,4bS,6aR,9R,10aS,12aR)-6a-hydroxy-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]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C29H46O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KOMWAXYSWIEHTQ-IQXRGQLHSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -3.783 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.733 |
| Compound Name | 3-[(1R,4aR,4bS,6aR,9R,10aS,12aR)-6a-hydroxy-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]propanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 490.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 490.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.530422200000002 |
| Inchi | InChI=1S/C29H46O6/c1-24(2,34)20-9-12-27(5)21(26(20,4)11-10-23(32)33)8-7-18-19-15-25(3,17-30)13-14-29(19,35)22(31)16-28(18,27)6/h7,19-21,30,34-35H,8-17H2,1-6H3,(H,32,33)/t19-,20?,21+,25+,26-,27+,28+,29+/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)O)C(C)(C)O)C)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