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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-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate

AlkaPlorer ID: AK086469

Synonym: None

IUPAC Name: [(1S,2S,4S,5R,6R,7S,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-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=CC=CC=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/C34H39NO12/c1-19(36)42-18-33-26(45-29(39)22-11-8-7-9-12-22)15-24-27(44-21(3)38)34(33,47-31(24,4)5)32(6,41)16-25(43-20(2)37)28(33)46-30(40)23-13-10-14-35-17-23/h7-14,17,24-28,41H,15-16,18H2,1-6H3/t24-,25+,26+,27-,28+,32+,33-,34+/m1/s1

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InChIKey: YDMQFVLNJYKGRK-DPWNUWMNSA-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: 653.6810000000004

TPSA？: 173.85000000000002

MolLogP？: 2.9677000000000007

Number of H-Donors: 1

Number of H-Acceptors: 13

RingCount: 5

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information