[(1S,3R,5S,7R,8R,9R,10S,13S,17S)-1,7-diacetyloxy-17-[(3S,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID: 101277363
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCC2C(CCC3C2CCC2C(C4CCCCC4)CCC23)C1)C1CCCCC1 |
| Np Classifier Class | Apotirucallane triterpenoids |
| Deep Smiles | CC=O)O[C@@H]C[C@H]CC)C)[C@H]OC=O)cccccc6))))))))C[C@@H][C@@]6[C@@H][C@]%10C)C=CC[C@H][C@@]5CC9))C))[C@H]CO[C@H][C@@H]C6)O))CO)C)C))))))))))))C))OC=O)C |
| Heavy Atom Count | 50.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CCC2C(CCC3C2CCC2C(C4CCCOC4)CCC23)C1)C1CCCCC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,3R,5S,7R,8R,9R,10S,13S,17S)-1,7-diacetyloxy-17-[(3S,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C41H58O9 |
| Scaffold Graph Node Bond Level | O=C(OC1CCC2C(CCC3C4=CCC(C5CCCOC5)C4CCC32)C1)c1ccccc1 |
| Inchi Key | XNGZDMDUXPOASU-LLMUJASKSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | melianin a |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CC=C(C)C, CO, COC, cC(=O)OC |
| Compound Name | [(1S,3R,5S,7R,8R,9R,10S,13S,17S)-1,7-diacetyloxy-17-[(3S,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate |
| Exact Mass | 694.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 694.408 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 694.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C41H58O9/c1-23(42)48-33-20-31-37(3,4)32(50-36(45)25-13-11-10-12-14-25)21-34(49-24(2)43)41(31,9)30-17-18-39(7)27(15-16-29(39)40(30,33)8)26-19-28(44)35(47-22-26)38(5,6)46/h10-14,16,26-28,30-35,44,46H,15,17-22H2,1-9H3/t26-,27+,28-,30+,31+,32-,33-,34+,35-,39+,40+,41-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@@H]5C[C@H]([C@@H](OC5)C(C)(C)O)O)C)([C@H](C[C@H](C2(C)C)OC(=O)C6=CC=CC=C6)OC(=O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172360818; ISBN:9788185042084