[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-5-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID: 101297623
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C(C3CCC(C4CC4)C3)CCC21 |
| Np Classifier Class | Apotirucallane triterpenoids, Lanostane, Tirucallane and Euphane triterpenoids |
| Deep Smiles | CC=O)O[C@H]CC[C@][C@H]C6C)C))CC=C[C@@H]6CC[C@@][C@]6C)CC[C@H]5[C@@H]C[C@@H]O[C@@H]5O)))[C@H]OC3C)C)))))))))))C)))))))))C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C(C3COC(C4CO4)C3)CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 999.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-5-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H50O5 |
| Scaffold Graph Node Bond Level | C1=C2C(CCC3C2CCC3C2COC(C3CO3)C2)C2CCCCC2C1 |
| Inchi Key | LZXAHLRMHMCWBP-AATQOXDYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | aphanamixin |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CC1(C)O[C@@H]1C, CC=C(C)C, C[C@@H](O)OC |
| Compound Name | [(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-5-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Exact Mass | 514.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 514.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C32H50O5/c1-18(33)35-25-13-14-30(6)21-12-16-31(7)20(19-17-23(36-27(19)34)26-29(4,5)37-26)11-15-32(31,8)22(21)9-10-24(30)28(25,2)3/h9,19-21,23-27,34H,10-17H2,1-8H3/t19-,20-,21-,23+,24-,25-,26+,27-,30+,31-,32+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@@H](CC[C@@]4(C3=CC[C@H]2C1(C)C)C)[C@@H]5C[C@@H](O[C@@H]5O)[C@@H]6C(O6)(C)C)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 Aphanamixis Polystachya (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788172360818; ISBN:9788185042053