[(2R,6R)-6-[(7R,10R,13S,15R,17R)-3,15-dihydroxy-10,17-dimethyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate

HCID 181024

Notes Reactions

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Basic information

CAS: 101691-12-7
Standard SMILES: CC(=O)OC[C@H](C)CCC[C@@H](C)[C@@]1(C)C[C@@H](O)C2C3C(CC[C@@H]21)[C@@]1(C)CCC(O)CC1=C[C@@H]3O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: BQSOBKPIUVTEJA-NUZLZNGRSA-N
Molecular formula: C35H58O10
Average molar mass: 638.8 g/mol
Monoisotopic mass: 638.40299804

Names & identifiers

Preferred name: [(2R,6R)-6-[(7R,10R,13S,15R,17R)-3,15-dihydroxy-10,17-dimethyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate
IUPAC: [(2R,6R)-6-[(7R,10R,13S,15R,17R)-3,15-dihydroxy-10,17-dimethyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate
English name: [(25R)-26-(Acetyloxy)-3β,15α-dihydroxycholest-5-en-7α-yl] β-D-galactopyranoside
Molecular formula: C35H58O10
Molecular weight: 638.83

Names & synonyms

101691-12-7Mosesin 2[(2R,6R)-6-[(7R,10R,13S,15R,17R)-3,15-dihydroxy-10,17-dimethyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetateDTXSID609064937-(Hexopyranosyloxy)-3,15-dihydroxy-17-methyl-18-norcholest-5-en-26-yl acetate(8xi,9xi,14xi,25R)-7beta-(beta-D-Galactopyranosyloxy)-3,15beta-dihydroxy-17-methyl-18-norcholest-5-en-26-yl acetatebeta-D-Galactopyranoside, (3beta,7alpha,15alpha,25R)-26-(acetyloxy)-3,15-dihydroxycholest-5-en-7-yl[(25R)-26-(Acetyloxy)-3β,15α-dihydroxycholest-5-en-7α-yl] β-D-galactopyranoside

Database identifiers

CAS: 101691-12-7
PubChem CID: 181024
DTXSID: DTXSID60906493

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 166 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 10
Rotatable bonds: 11
Heavy atoms: 45
Formal charge: 0
Complexity: 1,070

Physicochemical properties

Boiling point: 761.653 · 761.653±60.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.262 · 1.262±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka: 12.873 · 12.873±0.70(predicted)

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