14-Hydroxy-20-oxopregnan-3-yl 6-deoxy-4-o-hexopyranosyl-3-o-methylhexopyranoside
PubChem CID: 189697
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| Compound Synonyms | 14-hydroxy-20-oxopregnan-3-yl 6-deoxy-4-o-hexopyranosyl-3-o-methylhexopyranoside, DTXSID20923106 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)CC2)CC1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | COCCO)COCCCCCC6)CCCC6CCCC6O)CCC5C=O)C))))))C)))))))))C))))))OCC6OCOCCO))CCC6O))O))O)))))))C |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)OC2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[14-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H56O12 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)OC2)OC1 |
| Inchi Key | WXLJRYSLYQBMGF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | caratuberside a |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CO, COC, COC(C)OC |
| Compound Name | 14-Hydroxy-20-oxopregnan-3-yl 6-deoxy-4-o-hexopyranosyl-3-o-methylhexopyranoside |
| Exact Mass | 656.377 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 656.377 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 656.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C34H56O12/c1-16(36)20-10-13-34(41)22-7-6-18-14-19(8-11-32(18,3)21(22)9-12-33(20,34)4)44-31-27(40)29(42-5)28(17(2)43-31)46-30-26(39)25(38)24(37)23(15-35)45-30/h17-31,35,37-41H,6-15H2,1-5H3 |
| Smiles | CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C(=O)C)O)C)C)O)OC)OC6C(C(C(C(O6)CO)O)O)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 Caralluma Tuberculata (Plant) Rel Props:Reference:ISBN:9788185042114