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name Structure Reference Source Properties Activities Metabolism

(1S,2S,4S,5R,6R,7S,9R,12R)-4,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate

AlkaPlorer ID: AK021194

Synonym: None

IUPAC Name: [(1S,2S,4S,5R,6R,7S,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate

Structure

SMILES: CC(=O)OC[C@]12[C@@H](OC(=O)C3=COC=C3)C[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(=O)C1=CC=CN=C1

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InChI: InChI=1S/C32H37NO13/c1-17(34)41-16-31-24(44-28(38)21-9-11-40-15-21)12-22-25(43-19(3)36)32(31,46-29(22,4)5)30(6,39)13-23(42-18(2)35)26(31)45-27(37)20-8-7-10-33-14-20/h7-11,14-15,22-26,39H,12-13,16H2,1-6H3/t22-,23+,24+,25-,26+,30+,31-,32+/m1/s1

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InChIKey: XGUMDOGBYBYOIT-SKFBFMKNSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Celastrus angulatus Celastrus Celastraceae Celastrales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 643.6420000000004

TPSA？: 186.99

MolLogP？: 2.5607

Number of H-Donors: 1

Number of H-Acceptors: 14

RingCount: 5

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information