[(5R,7R,8R,9R,10R,13S,17S)-17-(3-hydroxy-5-methoxyoxolan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] benzoate
PubChem CID: 14845550
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(C1)CC(CC(C)C1CCCCC1)C1C2CCC2C(C3CCCC3)CCC21 |
| Np Classifier Class | Apotirucallane triterpenoids |
| Deep Smiles | COCOCCC5)O)[C@H]CC=C[C@@]5C)CC[C@H][C@@]6C)[C@@H]C[C@@H][C@]6C)C=CC=O)C6C)C))))))))OC=O)cccccc6 |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(C1)CC(OC(O)C1CCCCC1)C1C2CCC2C(C3CCOC3)CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(5R,7R,8R,9R,10R,13S,17S)-17-(3-hydroxy-5-methoxyoxolan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] benzoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H44O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(C1)CC(OC(=O)c1ccccc1)C1C3=CCC(C4CCOC4)C3CCC21 |
| Inchi Key | BWKWJBPOVKXAOA-HZWVKPFWSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | limocinin |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)C=CC, CC=C(C)C, CO, COC(C)OC, cC(=O)OC |
| Compound Name | [(5R,7R,8R,9R,10R,13S,17S)-17-(3-hydroxy-5-methoxyoxolan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] benzoate |
| Exact Mass | 548.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 548.7 |
| Gi Absorption | True |
| 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/C34H44O6/c1-30(2)25-18-27(40-29(36)21-10-8-7-9-11-21)33(5)22-12-13-24(34(37)19-28(38-6)39-20-34)31(22,3)16-14-23(33)32(25,4)17-15-26(30)35/h7-12,15,17,23-25,27-28,37H,13-14,16,18-20H2,1-6H3/t23-,24+,25+,27-,28?,31-,32-,33+,34?/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C([C@@H]4C[C@H]([C@]3(C1=CC[C@@H]2C5(CC(OC5)OC)O)C)OC(=O)C6=CC=CC=C6)(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9780896038776