Pregn-16-en-20-one, 3-3,4,6-tri-O-acetyl-2-O-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-beta-D-galactopyranosyloxy-, (3beta,5beta)-
Basic information
- CAS
39941-62-3- Standard SMILES
CC(=O)OC[C@H]1O[C@@H](OC2=CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(C(C)=O)=CC[C@@H]43)C2)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O- InChIKey
ZLOXDDDXHSFICB-DBGIQETFSA-N- Molecular formula
- C47H64O19
- Average molar mass
- 933 g/mol
- Monoisotopic mass
- 932.40417981
Names & identifiers
- Preferred name
- Pregn-16-en-20-one, 3-3,4,6-tri-O-acetyl-2-O-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-beta-D-galactopyranosyloxy-, (3beta,5beta)-
- IUPAC
- [(2R,3S,4S,5R,6S)-6-[[(5R,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-diacetyloxy-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
- English name
- Pregn-16-en-20-one, 3-3,4,6-tri-O-acetyl-2-O-(2,3,4,6-tetra-O-acetyl-.beta.-D-glucopyranosyl)-.beta.-D-galactopyranosyloxy-, (3.beta.,5.beta.)-
- Molecular formula
- C47H66O19
- Molecular weight
- 935.02
Names & synonyms
39941-62-3RefChem:868425Pregn-16-en-20-one, 3-[[3,4,6-tri-O-acetyl-2-O-(2,3,4,6-tetra-O-acetyl-.beta.-D-glucopyranosyl)-.beta.-D-galactopyranosyl]oxy]-, (3.beta.,5.beta.)-Pregn-16-en-20-one, 3-((3,4,6-tri-O-acetyl-2-O-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-beta-D-galactopyranosyl)oxy)-, (3beta,5beta)-Pregn-16-en-20-one, 3-3,4,6-tri-O-acetyl-2-O-(2,3,4,6-tetra-O-acetyl-.beta.-D-glucopyranosyl)-.beta.-D-galactopyranosyloxy-, (3.beta.,5.beta.)-Pregn-16-en-20-one, 3-3,4,6-tri-O-acetyl-2-O-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-beta-D-galactopyranosyloxy-, (3beta,5beta)-ZLOXDDDXHSFICB-DBGIQETFSA-NPregn-16-en-20-one, 3-[[3,4,6-tri-O-acetyl-2-O-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-β-D-galactopyranosyl]oxy]-, (3β,5β)- (9CI)
Database identifiers
- CAS
39941-62-3- PubChem CID
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 238 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 19
- Rotatable bonds
- 21
- Heavy atoms
- 66
- Formal charge
- 0
- Complexity
- 1,980
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationPregn-16-en-20-one, 3-3,4,6-tri-O-acetyl-2-O-(2,3,4,6-tetra-O-acetyl-.beta.-D-glucopyranosyl)-.beta.-D-galactopyranosyloxy-, (3.beta.,5.beta.)-: Does not have an individual approval but may be used under an appropriate group standard
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