[(2R,4aS,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bR)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 132582242
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| Compound Synonyms | CHEMBL4086579 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,4aS,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bR)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 10.5 |
| Molecular Formula | C39H56O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VPKDNSSHFZCWRT-XJUZLMTLSA-N |
| Fcsp3 | 0.7435897435897436 |
| Logs | -5.976 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.169 |
| Compound Name | [(2R,4aS,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bR)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 588.418 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.418 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 588.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.885568413953491 |
| Inchi | InChI=1S/C39H56O4/c1-26-29(41)13-14-30-36(26,4)17-16-31-37(30,5)21-23-39(7)32-24-34(2,18-19-35(32,3)20-22-38(31,39)6)25-43-33(42)15-10-27-8-11-28(40)12-9-27/h8-12,15,26,30-32,40H,13-14,16-25H2,1-7H3/b15-10+/t26-,30+,31-,32+,34+,35+,36+,37-,38+,39-/m0/s1 |
| Smiles | C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)COC(=O)/C=C/C6=CC=C(C=C6)O)C)C)C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Orbiculatus (Plant) Rel Props:Source_db:cmaup_ingredients