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Esculeoside D

AlkaPlorer ID: AK013381

Synonym: ''

IUPAC Name: [(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyl-3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] (2S,4S)-2-methoxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidine-2-carboxylate

Structure

SMILES: CO[C@]1(C(=O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2C(C)=O)C[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CN1

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InChI: InChI=1S/C57H93NO30/c1-21(63)34-29(85-54(76)57(77-4)13-22(14-58-57)19-78-49-43(73)39(69)36(66)30(15-59)81-49)12-27-25-6-5-23-11-24(7-9-55(23,2)26(25)8-10-56(27,34)3)80-51-45(75)41(71)46(33(18-62)84-51)86-53-48(88-52-44(74)40(70)37(67)31(16-60)82-52)47(38(68)32(17-61)83-53)87-50-42(72)35(65)28(64)20-79-50/h22-53,58-62,64-75H,5-20H2,1-4H3/t22-,23-,24-,25+,26-,27-,28+,29-,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44+,45+,46-,47-,48+,49+,50-,51+,52-,53-,55-,56-,57-/m0/s1

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InChIKey: MWLQSRLOESVDKU-DSWWZADBSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Solanum lycopersicum Solanum Solanaceae Solanales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 1272.348000000001

TPSA？: 480.61000000000007

MolLogP？: -7.178500000000033

Number of H-Donors: 17

Number of H-Acceptors: 31

RingCount: 10

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information