Basic information
- CAS
151703-10-5- Standard SMILES
CC(=O)[C@H]1[C@H](O)CC2(C)[C@@H]3CCc4c(cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c4C)[C@]3(C)C(=O)C[C@]12C- InChIKey
FKNMUGKCXFULAT-XBFFBVMRSA-N- Molecular formula
- C29H40O10
- Average molar mass
- 548.6 g/mol
- Monoisotopic mass
- 548.26214747
Overview
Andirobicin B glucoside has been reported in Fevillea trilobata with data available.
Names & identifiers
- Preferred name
- andirobicin B glucoside
- IUPAC
- (8S,9R,13R,16R,17R)-17-acetyl-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one
- English name
- andirobicin B glucoside
- Molecular formula
- C29H40O10
- Molecular weight
- 548.62
Names & synonyms
Andirobicin B glucoside151703-10-5(8S,9R,13R,16R,17R)-17-acetyl-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one22,23,24,25,26,27,29-Heptanor-1,2,3,4,5,10-dehydro-2-O-glucopyranosyl-3,16-dihydroxycucurbita-11,20-dione19-Norpregna-1,3,5(10)-triene-11,20-dione, 2-(beta-D-glucopyranosyloxy)-3,16-dihydroxy-4,9,14-trimethyl-, (9beta,16alpha)-(8S,9R,13R,16R,17R)-17-acetyl-3,16-dihydroxy-4,9,13,14-tetramethyl-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta(a)phenanthren-11-oneRefChem:112595DTXSID80934334(14xi)-1,16alpha-Dihydroxy-9alpha,14-dimethyl-11,20-dioxo-8beta-4,9-cyclo-9,10-secopregna-1,3,5(10)-trien-2-yl beta-D-glucopyranoside1,16-Dihydroxy-9,14-dimethyl-11,20-dioxo-4,9-cyclo-9,10-secopregna-1,3,5(10)-trien-2-yl hexopyranoside19-Norpregna-1,3,5(10)-triene-11,20-dione, 2-(β-D-glucopyranosyloxy)-3,16-dihydroxy-4,9,14-trimethyl-, (9β,16α)- (9CI)
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 174 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 4
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 989
Physicochemical properties
- Boiling point
- 764 · 764.0±60.0 °C(Predicted)
- Density
- 1.395 · 1.395±0.06 g/cm3(Predicted)
- pka
- 9.24 · 9.24±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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