(Q105103069)

English

1-[(1S,3aR,3bS,7S,9aR,11R,11aR)-1,3a,3b,7-tetrahydroxy-9a,11a-dimethyl-11-{[(2E)-3-phenylprop-2-enoyl]oxy}-2H,3H,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl]ethyl pyridine-3-carboxylate

group of stereoisomers with the chemical formula C₃₆H₄₃NO₈

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instance of

group of stereoisomers

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1 reference

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617.298867336 dalton

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based on heuristic

inferred from isomeric SMILES

chemical formula

C₃₆H₄₃NO₈

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canonical SMILES

O=C(OC1CC2C(O)(CC=C3CC(O)CCC32C)C4(O)CCC(O)(C(OC(=O)C=5C=NC=CC5)C)C14C)C=CC=6C=CC=CC6

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isomeric SMILES

CC(OC(=O)c1cccnc1)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)C3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]12C

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Identifiers

InChI

InChI=1S/C36H43NO8/c1-23(44-31(40)25-10-7-19-37-22-25)34(41)17-18-36(43)33(34,3)29(45-30(39)12-11-24-8-5-4-6-9-24)21-28-32(2)15-14-27(38)20-26(32)13-16-35(28,36)42/h4-13,19,22-23,27-29,38,41-43H,14-18,20-21H2,1-3H3/b12-11+/t23?,27-,28?,29+,32-,33+,34+,35-,36+/m0/s1

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InChIKey

CQLUYSHACKIUHL-HRFTYYJFSA-N

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PubChem CID

5317439

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based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

CQLUYSHACKIUHL-HRFTYYJFSA-N

1 reference

(Q105103069)

1-[(1S,3aR,3bS,7S,9aR,11R,11aR)-1,3a,3b,7-tetrahydroxy-9a,11a-dimethyl-11-{[(2E)-3-phenylprop-2-enoyl]oxy}-2H,3H,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl]ethyl pyridine-3-carboxylate

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