[(2S,3R,4S,5R)-3-[(2R,3R,4S,5R,6S)-5-[(2S,3R,5R)-3,5-dihydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Basic information
- CAS
74411-65-7- Standard SMILES
C[C@@H]1O[C@H](OC2[C@H](O)CO[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@@H]5C5=CC[C@@H]7[C@@]8(C)CC[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@](C)(CO)[C@@H]8CC[C@@]7(C)[C@]5(C)C[C@H]6O)OC[C@@H](O)[C@@H]4O)O[C@H]3C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O- InChIKey
WNGIVKPPGCCJNP-OQKXINQVSA-N- Molecular formula
- C58H94O26
- Average molar mass
- 1,207.3 g/mol
- Monoisotopic mass
- 1,206.6033331
Names & identifiers
- Preferred name
- [(2S,3R,4S,5R)-3-[(2R,3R,4S,5R,6S)-5-[(2S,3R,5R)-3,5-dihydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
- IUPAC
- [(2S,3R,4S,5R)-3-[(2R,3R,4S,5R,6S)-5-[(2S,3R,5R)-3,5-dihydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
- English name
- CHRYSANTHELLIN B
- Molecular formula
- C58H94O26
- Molecular weight
- 1207.35
Names & synonyms
74411-65-7Chrysantellin BCHRYSANTHELLIN BCHRYSANTHELLIN B hplcCHRYSANTHELLIN B WITH HPLCPENTASACCHARIDE OF CAULOPHYLLOGENIN3β-(β-D-Glucopyranosyloxy)-16α,23-dihydroxyolean-12-en-28-oic acid 2-O-[4-O-[3-O-[6-deoxy-α-L-mannopyranosyl]-β-D-xylopyranosyl]-6-deoxy-α-L-mannopyranosyl]-β-D-xylopyranosyl esterOlean-12-en-28-oic acid, 3-(β-D-glucopyranosyloxy)-16,23-dihydroxy-, O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-β-D-xylopyranosyl-(1→4)-O-6-deoxy-α-L-mannopyranosyl-(1→2)-β-D-xylopyranosyl ester, (3β,4α,16α)-Olean-12-en-28-oic acid, 3-(beta-d-glucopyranosyloxy)-16,23-dihydroxy-, O-6-deoxy-alpha-l-mannopyranosyl-(1->3)-O-beta-d-xylopyranosyl-(1->4)-O-6-deoxy-alpha-l-mannopyranosyl-(1->2)-beta-d-xylopyranosyl ester, (3beta,4alpha,16alpha)-
Properties
Computed structural properties
- XLogP
- -1.4
- Topological polar surface area
- 413 Ų
- Hydrogen bond donors
- 15
- Hydrogen bond acceptors
- 26
- Rotatable bonds
- 13
- Heavy atoms
- 84
- Formal charge
- 0
- Complexity
- 2,350
Physicochemical properties
- Melting point
- 220 · 220-240°C
- Density
- 1.501 · 1.501±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.761 · 12.761±0.70(predicted)
- LogP
- 1.72 · 1.720 (est)
Chemistry & industry
Suppliers9 total
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上海源叶生物科技有限公司18916372613 · [email protected]
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深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
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上海甄准生物科技有限公司18019219489 18901678489 · [email protected]
Related reactions
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Compound notes
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