Hemsloside H1

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Basic information

CAS: 102146-27-0
Standard SMILES: CC1(C)CCC2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1
InChIKey: JEBITKGZRPWHKN-OYPDRGNZSA-N
Molecular formula: C59H94O28
Average molar mass: 1,251.4 g/mol
Monoisotopic mass: 1,250.59316234

Overview

Hemsloside H1 has been reported in Meryta lanceolata with data available.

Names & identifiers

Preferred name: Hemsloside H1
IUPAC: (2S,3S,4S,5R,6R)-6-[[(6aR,6bS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
English name: hemsloside H1
Molecular formula: C59H94O28
Molecular weight: 1251.36086

Names & synonyms

Hemsloside H1102146-27-0RefChem:145556(2S,3S,4S,5R,6R)-6-(((6aR,6bS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-3-hydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4-((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acidbeta-D-Glucopyranosiduronic acid, (3beta)-28-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-28-oxoolean-12-en-3-yl O-alpha-L-arabinopyranosyl-(1-3)-O-(beta-D-glucopyranosyl-(1-2))-

Database identifiers

CAS: 102146-27-0
PubChem CID: 3086471

Properties

Computed structural properties

XLogP: -0.9
Topological polar surface area: 450 Å²
Hydrogen bond donors: 16
Hydrogen bond acceptors: 28
Rotatable bonds: 15
Heavy atoms: 87
Formal charge: 0
Complexity: 2,470

Related reactions

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Compound notes

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