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Details

Stereochemistry ABSOLUTE
Molecular Formula C36H51NO12
Molecular Weight 689.7896
Optical Activity UNSPECIFIED
Defined Stereocenters 14 / 14
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of PSEUDOACONITINE

SMILES

[H][C@@]12[C@H]3C[C@@](O)([C@@H]1OC(=O)C4=CC(OC)=C(OC)C=C4)[C@H](C[C@]2(OC(C)=O)[C@H]5[C@H](OC)[C@@]6([H])[C@]37C5N(CC)C[C@]6(COC)[C@H](O)C[C@@H]7OC)OC

InChI

InChIKey=YVPYMQHYESYLIR-HZKWNRCISA-N
InChI=1S/C36H51NO12/c1-9-37-16-33(17-42-3)23(39)13-24(45-6)36-20-14-34(41)25(46-7)15-35(49-18(2)38,27(30(36)37)28(47-8)29(33)36)26(20)31(34)48-32(40)19-10-11-21(43-4)22(12-19)44-5/h10-12,20,23-31,39,41H,9,13-17H2,1-8H3/t20-,23-,24+,25+,26-,27+,28+,29-,30-,31-,33+,34+,35-,36+/m1/s1

HIDE SMILES / InChI

Molecular Formula C36H51NO12
Molecular Weight 689.7896
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 12 / 14
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

PubMed

Substance Class Chemical
Record UNII
5483BY72RT
Record Status Validated (UNII)
Record Version