(Z)-5-[(5R,6S,7S,8R,9R,10R,13S,17S)-6-acetyloxy-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hex-4-enoic acid
PubChem CID: 102316534
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Np Classifier Class | Apotirucallane triterpenoids |
| Deep Smiles | OC=O)CC/C=C[C@@H]CC=C[C@@]5C)CC[C@H][C@@]6C)[C@H]O)[C@H][C@@H][C@]6C)C=CC=O)C6C)C)))))))OC=O)C))))))))))))))/C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Classyfire Subclass | Sesterterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (Z)-5-[(5R,6S,7S,8R,9R,10R,13S,17S)-6-acetyloxy-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hex-4-enoic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H42O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(CCC3C4=CCCC4CCC32)C1 |
| Inchi Key | BRINQTOFCWWSPH-HLBKTFAQSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | azadirolic acid |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CC(=O)C=CC, CC(=O)O, CC(=O)OC, CC=C(C)C, CO |
| Compound Name | (Z)-5-[(5R,6S,7S,8R,9R,10R,13S,17S)-6-acetyloxy-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hex-4-enoic acid |
| Exact Mass | 498.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 498.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H42O6/c1-17(9-8-10-23(33)34)19-11-12-20-28(19,5)15-13-21-29(6)16-14-22(32)27(3,4)25(29)24(36-18(2)31)26(35)30(20,21)7/h9,12,14,16,19,21,24-26,35H,8,10-11,13,15H2,1-7H3,(H,33,34)/b17-9-/t19-,21+,24-,25-,26+,28-,29+,30-/m0/s1 |
| Smiles | C/C(=C/CCC(=O)O)/[C@@H]1CC=C2[C@]1(CC[C@H]3[C@]2([C@@H]([C@H]([C@@H]4[C@@]3(C=CC(=O)C4(C)C)C)OC(=O)C)O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9788190648912