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name Structure Reference Source Properties Activities Metabolism

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

AlkaPlorer ID: AK128822

Synonym: None

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

Structure

SMILES: CC[C@@H](C)C(=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/C35H43NO13/c1-8-19(2)29(39)44-18-34-26(47-31(41)23-11-13-43-17-23)14-24-27(46-21(4)38)35(34,49-32(24,5)6)33(7,42)15-25(45-20(3)37)28(34)48-30(40)22-10-9-12-36-16-22/h9-13,16-17,19,24-28,42H,8,14-15,18H2,1-7H3/t19-,24-,25+,26+,27-,28+,33+,34-,35+/m1/s1

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InChIKey: BWSPPDAIDNDAGQ-KJGIXYJOSA-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: 685.7230000000003

TPSA？: 186.99

MolLogP？: 3.5869000000000018

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