[5-acetyloxy-4-[(5R,7R,8R,9R,10R,13S,17R)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2,5-dihydrofuran-2-yl] acetate
PubChem CID: 15840157
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CCC23)C1 |
| Np Classifier Class | Apotirucallane triterpenoids, Limonoids |
| Deep Smiles | CC=O)OCOCC=C5[C@@H]CC=C[C@@]5C)CC[C@H][C@@]6C)[C@H]O)C[C@@H][C@]6C)C=CC=O)C6C)C))))))))))))))))))))OC=O)C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C(C4CCOC4)CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [5-acetyloxy-4-[(5R,7R,8R,9R,10R,13S,17R)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2,5-dihydrofuran-2-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H40O7 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(CCC3C4=CCC(C5=CCOC5)C4CCC32)C1 |
| Inchi Key | POGMJXVEJYUJQY-YEOFLSRVSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | salimuzzalin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C=CC, CC(=O)OC1C=C(C)C(OC(C)=O)O1, CC=C(C)C, CO |
| Compound Name | [5-acetyloxy-4-[(5R,7R,8R,9R,10R,13S,17R)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2,5-dihydrofuran-2-yl] acetate |
| Exact Mass | 512.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 512.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H40O7/c1-16(31)35-25-14-18(26(37-25)36-17(2)32)19-8-9-20-28(19,5)12-10-21-29(6)13-11-23(33)27(3,4)22(29)15-24(34)30(20,21)7/h9,11,13-14,19,21-22,24-26,34H,8,10,12,15H2,1-7H3/t19-,21+,22-,24+,25?,26?,28-,29+,30-/m0/s1 |
| Smiles | CC(=O)OC1C=C(C(O1)OC(=O)C)[C@@H]2CC=C3[C@]2(CC[C@H]4[C@]3([C@@H](C[C@@H]5[C@@]4(C=CC(=O)C5(C)C)C)O)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:9788190648912