butyl 3-[(1R,2R,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]propanoate
PubChem CID: 162666660
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| Compound Synonyms | CHEMBL4784435 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | butyl 3-[(1R,2R,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]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C33H54O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NSNQEOLHBZKFHG-YZONZQPRSA-N |
| Fcsp3 | 0.8787878787878788 |
| Logs | -4.492 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.796 |
| Compound Name | butyl 3-[(1R,2R,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]propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.387 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 562.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.978085600000003 |
| Inchi | InChI=1S/C33H54O7/c1-8-9-16-40-27(37)12-13-30(5)23-11-10-21-22-18-29(4,20-34)14-15-33(22,39)26(36)19-31(21,6)32(23,7)25(35)17-24(30)28(2,3)38/h10,22-25,34-35,38-39H,8-9,11-20H2,1-7H3/t22-,23+,24-,25-,29+,30+,31+,32-,33+/m0/s1 |
| Smiles | CCCCOC(=O)CC[C@@]1([C@H]2CC=C3[C@@H]4C[C@](CC[C@@]4(C(=O)C[C@]3([C@@]2([C@H](C[C@H]1C(C)(C)O)O)C)C)O)(C)CO)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