kaurane-3,16,17-triol-3-O-beta-glucopyranosyl-17-O-beta-glucopyranoside
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Basic information
- CAS
64280-16-6- Standard SMILES
CC1(C)[C@H]2CC[C@@]34C[C@@H](CC[C@H]3[C@]2(C)CC[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@](O)(CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C4- InChIKey
SEICMRDJFDBLKU-HFUYXQKZSA-N- Molecular formula
- C32H54O13
- Average molar mass
- 646.8 g/mol
- Monoisotopic mass
- 646.35644177
Overview
structure given in first source; diterpene diglycoside from Artemisia sacrorum
Names & identifiers
- Preferred name
- kaurane-3,16,17-triol-3-O-beta-glucopyranosyl-17-O-beta-glucopyranoside
- IUPAC
- (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(1S,4S,6R,9S,10R,13R,14R)-14-hydroxy-5,5,9-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]oxane-3,4,5-triol
- English name
- kaurane-3,16,17-triol-3-O-beta-glucopyranosyl-17-O-beta-glucopyranoside
- Molecular formula
- C32H54O13
- Molecular weight
- 646.77
Names & synonyms
Kaurane-glup-glup64280-16-6Kaurane-3,16,17-triol-3-O-beta-glucopyranosyl-17-O-beta-glucopyranosideRefChem:151023beta-D-Glucopyranoside, (3alpha)-16-hydroxykaurane-3,17-diyl bis-DTXSID90982826(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(1S,4S,6R,9S,10R,13R,14R)-14-hydroxy-5,5,9-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]oxane-3,4,5-triol17-(Hexopyranosyloxy)-16-hydroxykauran-3-yl hexopyranoside17-(beta-L-Glucopyranosyloxy)-16-hydroxy-5beta,8alpha,9beta,10alpha,13alpha,16beta-kauran-3alpha-yl beta-D-glucopyranosideIsoaureoside16-Hydroxykaurane-3α,17-diylbis(β-D-glucopyranoside)β-D-Glucopyranoside, (3α)-16-hydroxykaurane-3,17-diyl bis-
Database identifiers
- CAS
64280-16-6- PubChem CID
- 3085289
- DTXSID
DTXSID90982826
Properties
Computed structural propertiesFilling in
- XLogP
- 0.2
- Topological polar surface area
- 219 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 7
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,060
Physicochemical properties
- Boiling point
- 828.1 · 828.1±65.0 °C(Predicted)
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- pka
- 12.91 · 12.91±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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