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name Structure Reference Source Properties Activities Metabolism

(2S)-N-[(2R)-1-[(1R,9R,10S,11R,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2(7),3,5-triene-11-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanamide

AlkaPlorer ID: AK102180

Synonym: None

IUPAC Name: (2S)-N-[(2R)-1-[(1R,9R,10S,11R,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanamide

Structure

SMILES: CC[C@](C)(O)C(O)=N[C@H]1CCCN1C(=O)[C@@H]1[C@@H](C2=CC=CC=C2)[C@]2(C3=CC=C(OC)C=C3)OC3=CC(OC)=CC(OC)=C3[C@@]1(O)[C@H]2O

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InChI: InChI=1S/C36H42N2O9/c1-6-34(2,42)33(41)37-27-13-10-18-38(27)31(39)30-28(21-11-8-7-9-12-21)36(22-14-16-23(44-3)17-15-22)32(40)35(30,43)29-25(46-5)19-24(45-4)20-26(29)47-36/h7-9,11-12,14-17,19-20,27-28,30,32,40,42-43H,6,10,13,18H2,1-5H3,(H,37,41)/t27-,28-,30+,32-,34+,35+,36+/m1/s1

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InChIKey: AISWAKZPXBFYDF-JZHGAZJOSA-N

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Properties Information

Molecule Weight: 646.7370000000002

TPSA？: 150.51

MolLogP？: 4.028400000000005

Number of H-Donors: 4

Number of H-Acceptors: 9

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information