3-[(1S,4aR,4bS,6aR,9R,10aS,12aR)-6a-hydroxy-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]propanoic acid
PubChem CID: 162665809
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| Compound Synonyms | CHEMBL4785121 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 937.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 3-[(1S,4aR,4bS,6aR,9R,10aS,12aR)-6a-hydroxy-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]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C29H44O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FEVYDBUIIOHEOC-FODHWCSYSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -4.507 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.476 |
| Compound Name | 3-[(1S,4aR,4bS,6aR,9R,10aS,12aR)-6a-hydroxy-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]propanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 472.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.370029200000002 |
| Inchi | InChI=1S/C29H44O5/c1-18(2)19-9-12-27(5)22(26(19,4)11-10-24(32)33)8-7-20-21-15-25(3,17-30)13-14-29(21,34)23(31)16-28(20,27)6/h7,19,21-22,30,34H,1,8-17H2,2-6H3,(H,32,33)/t19?,21-,22+,25+,26-,27+,28+,29+/m0/s1 |
| Smiles | CC(=C)C1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)O)CC=C3[C@]2(CC(=O)[C@@]4([C@H]3C[C@](CC4)(C)CO)O)C)C |
| 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