[(3S,5S,9R,10R,11R,13R,14R,17R)-17-[(5R)-5-ethyl-6-methylhept-1-en-2-yl]-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID: 102067218
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCC2C(C1)C(C)CC1C3CCCC3CCC21)C1CCCCC1 |
| Np Classifier Class | Ecdysteroids |
| Deep Smiles | CC[C@@H]CC)C))CCC=C)[C@H]CC[C@@H][C@]5C)C[C@@H]O)[C@H]C6=CC=O)[C@@H][C@]6C)CC[C@@H]C6)OC=O)cccccc6 |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C3CCCC3CCC2C2CCC(OC(O)C3CCCCC3)CC12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,5S,9R,10R,11R,13R,14R,17R)-17-[(5R)-5-ethyl-6-methylhept-1-en-2-yl]-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H50O4 |
| Scaffold Graph Node Bond Level | O=C(OC1CCC2C(C1)C(=O)C=C1C3CCCC3CCC12)c1ccccc1 |
| Inchi Key | AKYLOCBWNOEPCY-NDIYSBOUSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | 3β-benzoyloxy-6-oxo-stigmast-7,20-diene-11α-ol (physanol a) |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(=O)C=C(C)C, CO, cC(=O)OC |
| Compound Name | [(3S,5S,9R,10R,11R,13R,14R,17R)-17-[(5R)-5-ethyl-6-methylhept-1-en-2-yl]-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate |
| Exact Mass | 546.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 546.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H50O4/c1-7-24(22(2)3)14-13-23(4)28-15-16-29-27-20-31(37)30-19-26(40-34(39)25-11-9-8-10-12-25)17-18-35(30,5)33(27)32(38)21-36(28,29)6/h8-12,20,22,24,26,28-30,32-33,38H,4,7,13-19,21H2,1-3,5-6H3/t24-,26+,28-,29+,30-,32-,33-,35+,36-/m1/s1 |
| Smiles | CC[C@H](CCC(=C)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3C2=CC(=O)[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC=CC=C5)C)O)C)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Alkekengi (Plant) Rel Props:Reference:ISBN:9788172361150