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]propanoic acid
PubChem CID: 162649788
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4746840 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 973.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 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]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C29H46O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZZUSIIOBHGGON-QEIUAMNLSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -3.488 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.264 |
| Compound Name | 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]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.324 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 506.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.898816000000002 |
| Inchi | InChI=1S/C29H46O7/c1-24(2,35)20-13-21(31)28(6)19(26(20,4)10-9-23(33)34)8-7-17-18-14-25(3,16-30)11-12-29(18,36)22(32)15-27(17,28)5/h7,18-21,30-31,35-36H,8-16H2,1-6H3,(H,33,34)/t18-,19+,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(C[C@@H]([C@]4([C@@]3(CC2=O)C)C)O)C(C)(C)O)(C)CCC(=O)O)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