3-[(2-O-Acetyl-6-deoxy-3-O-methylhexopyranosyl)oxy]-16-(acetyloxy)-14-hydroxycard-20(22)-enolide
PubChem CID: 199570
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| Compound Synonyms | 4420-66-0, DTXSID00963186, 3-[(2-O-Acetyl-6-deoxy-3-O-methylhexopyranosyl)oxy]-16-(acetyloxy)-14-hydroxycard-20(22)-enolide |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | COCCOC=O)C)))COCCCCCC6)CCCC6CCCC6O)CCC5C=CC=O)OC5))))))OC=O)C))))))C)))))))))C))))))OCC6O))C |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3-(3-acetyloxy-5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H50O11 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Inchi Key | QORPSFATKFHVRW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | mono-o-acetylacoschimperoside p |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=CC(=O)OC1, CO, COC, COC(C)=O, COC(C)OC |
| Compound Name | 3-[(2-O-Acetyl-6-deoxy-3-O-methylhexopyranosyl)oxy]-16-(acetyloxy)-14-hydroxycard-20(22)-enolide |
| Exact Mass | 634.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.335 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 634.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C34H50O11/c1-17-28(38)29(40-6)30(44-19(3)36)31(42-17)45-22-9-11-32(4)21(14-22)7-8-24-23(32)10-12-33(5)27(20-13-26(37)41-16-20)25(43-18(2)35)15-34(24,33)39/h13,17,21-25,27-31,38-39H,7-12,14-16H2,1-6H3 |
| Smiles | CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC(=O)C)OC)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Vallaris Solanacea (Plant) Rel Props:Reference:ISBN:9780387706375