11,13diene-20CH2OH-Glycyrrhizin
Basic information
- CAS
134250-14-9- Standard SMILES
CC1(C)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)C3C=CC4=C5C[C@@](C)(CO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12- InChIKey
VTBCKLZGHRRDFA-ARLZBQDQSA-N- Molecular formula
- C42H68O12
- Average molar mass
- 765 g/mol
- Monoisotopic mass
- 764.4710776
Names & identifiers
- Preferred name
- 11,13diene-20CH2OH-Glycyrrhizin
- IUPAC
- (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bS,8aS,11S,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Names & synonyms
11,13diene-20CH2OH-Glycyrrhizin134250-14-911,13-Diene-20CH2OH-glycyrrhizinOlean-11,13(18)-diene-3beta,30-diol-3-O-beta-D-glucopyranosyl(1-2)beta-D-glucopyranosidebeta-D-Glucopyranoside, (3b,20b)-29-hydroxyoleana-11,13(18)-dien-3-yl 2-O-beta-D-glucopyranosyl-DTXSID60928539Oleanane, b-D-glucopyranoside deriv.29-Hydroxyoleana-11,13(18)-dien-3-yl 2-O-hexopyranosylhexopyranoside(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bS,8aS,11S,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol(9xi)-30-Hydroxyoleana-11,13(18)-dien-3beta-yl 2-O-beta-D-glucopyranosyl-alpha-D-glucopyranoside.beta.-D-Glucopyranoside, (3b,20b)-29-hydroxyoleana-11,13(18)-dien-3-yl 2-O-.beta.-D-glucopyranosyl-Olean-11,13(18)-diene-3.beta.,30-diol-3-O-.beta.-D-glucopyranosyl(1->2).beta.-D-glucopyranoside
Database identifiers
- CAS
134250-14-9- PubChem CID
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 199 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 7
- Heavy atoms
- 54
- Formal charge
- 0
- Complexity
- 1,470
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