quinquenoside L14

Substructure search Find similar structures

Basic information

CAS: 226712-39-6
Standard SMILES: CC(C)=CCC[C@](C)(O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: SDGBHJVMUHVFOC-FDDSVCGKSA-N
Molecular formula: C47H80O17
Average molar mass: 917.1 g/mol
Monoisotopic mass: 916.53955108

Names & identifiers

Preferred name: quinquenoside L14
IUPAC: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Names & synonyms

quinquenoside L14DTXSID401109229(3I(2),12I(2))-20-(I+/--L-Arabinopyranosyloxy)-12-hydroxydammar-24-en-3-yl 2-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranoside226712-39-6

Database identifiers

CAS: 226712-39-6
PubChem CID: 165367485
DTXSID: DTXSID401109229

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 278 Å²
Hydrogen bond donors: 11
Hydrogen bond acceptors: 17
Rotatable bonds: 12
Heavy atoms: 64
Formal charge: 0
Complexity: 1,630

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…