Basic information
- CAS
140231-39-6- Standard SMILES
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC(O)C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12- InChIKey
HJPIQGMZMGIUBT-OIISAJIDSA-N- Molecular formula
- C42H70O12
- Average molar mass
- 767 g/mol
- Monoisotopic mass
- 766.48672766
Overview
from Leucas nutans; structure given in first source
Names & identifiers
- Preferred name
- Leucasin
- IUPAC
- (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,3aR,5aR,5bR,7aR,11aR,13aR,13bR)-10-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
- English name
- leucasin
- Molecular formula
- C42H70O12
- Molecular weight
- 767.01
Names & synonyms
Leucasin140231-39-6beta-D-Glucopyranoside, (2alpha,3beta)-2-hydroxylup-20(29)-3-yl 2-O-beta-D-glucopyranosyl-3-O-(beta-D-glucopyranosyl(1-2)beta-D-glucopyranosyl)-2 alpha,3 beta-dihydroxylup-20(29)-eneRefChem:1530433-O-(beta-D-Glucopyranosyl(1-2)beta-D-glucopyranosyl)-2alpha,3beta-dihydroxylup-20(29)-ene(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,3aR,5aR,5bR,7aR,11aR,13aR,13bR)-10-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triolDTXSID70930749(2S,3R,4S,5S,6R)-2-(((2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(((1R,3aR,5aR,5bR,7aR,11aR,13aR,13bR)-10-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol2-Hydroxylup-20(29)-en-3-yl 2-O-hexopyranosylhexopyranoside(9xi)-2-Hydroxylup-20(29)-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 199 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 7
- Heavy atoms
- 54
- Formal charge
- 0
- Complexity
- 1,390
Physicochemical properties
- Boiling point
- 850.5 · 850.5±65.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- 12.85 · 12.85±0.70(Predicted)
Chemistry & industry
Applications
DescriptionLeucasin is a triterpene saponin from Leucas nutans.
Suppliers1 total
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Related reactions
0 records
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Compound notes
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