Pregn-5-ene-11,12,14,20-tetrol, 3-[(O-6-deoxy-3-O-methyl-β-D-allopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-, 11-acetate 12-(3-methylbutanoate), (3β,11α,12β,14β)-
CAS Registry Number®
98665-66-8
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CAS Name
Pregn-5-ene-11,12,14,20-tetrol, 3-[(O-6-deoxy-3-O-methyl-β-D-allopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-, 11-acetate 12-(3-methylbutanoate), (3β,11α,12β,14β)-Molecular Formula
C49H80O17Molecular Mass
941.15Cite this Page
Pregn-5-ene-11,12,14,20-tetrol, 3-[(O-6-deoxy-3-O-methyl-β-D-allopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-, 11-acetate 12-(3-methylbutanoate), (3β,11α,12β,14β)-. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=98665-66-8 (retrieved ) (CAS RN: 98665-66-8). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Other Names and Identifiers
InChI
InChI=1S/C49H80O17/c1-23(2)19-35(52)64-45-43(62-28(7)51)38-32(49(55)18-16-31(24(3)50)48(45,49)9)14-13-29-20-30(15-17-47(29,38)8)63-36-21-33(56-10)41(26(5)59-36)65-37-22-34(57-11)42(27(6)60-37)66-46-40(54)44(58-12)39(53)25(4)61-46/h13,23-27,30-34,36-46,50,53-55H,14-22H2,1-12H3
InChIKey
InChIKey=LLIYLAIGJSAESV-UHFFFAOYSA-N
SMILES
O(C(C)=O)C1C2C(C3(O)C(C)(C1OC(CC(C)C)=O)C(C(C)O)CC3)CC=C4C2(C)CCC(OC5CC(OC)C(OC6CC(OC)C(OC7C(O)C(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C4
Canonical SMILES
O=C(OC1C(OC(=O)CC(C)C)C2(C)C(CCC2(O)C3CC=C4CC(OC5OC(C)C(OC6OC(C)C(OC7OC(C)C(O)C(OC)C7O)C(OC)C6)C(OC)C5)CCC4(C)C13)C(O)C)C
Other Names for this Substance
- Pregn-5-ene-11,12,14,20-tetrol, 3-[(O-6-deoxy-3-O-methyl-β-D-allopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-, 11-acetate 12-(3-methylbutanoate), (3β,11α,12β,14β)-
- Dregeoside Ga1
