(Q82915656)

English

8a-{[(2,3-Anhydro-6-deoxy-4-O-propylhexopyranosyl)oxy]methyl}-4-formyl-7-methyl-3-(propan-2-yl)-4,4a,5,6,7,7a,8,8a-octahydro-1,4-methano-s-indacene-3a(1H)-carboxylic acid

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

chemical compound

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mass

502.2930536839999 dalton

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based on heuristic

inferred from isomeric SMILES

chemical formula

C₂₉H₄₂O₇

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canonical SMILES

CCCOC1C(C)OC(OCC23CC4C(C)CCC4C4(C=O)CC2C=C(C(C)C)C43C(=O)O)C2OC12

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CCCO[C@@H]1[C@H](O[C@H]([C@@H]2[C@H]1O2)OC[C@]34C[C@@H]5[C@@H](CC[C@H]5[C@@]6([C@]3(C(=C[C@H]4C6)C(C)C)C(=O)O)C=O)C)C

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Identifiers

InChI

InChI=1S/C29H42O7/c1-6-9-33-22-17(5)35-25(24-23(22)36-24)34-14-28-12-19-16(4)7-8-20(19)27(13-30)11-18(28)10-21(15(2)3)29(27,28)26(31)32/h10,13,15-20,22-25H,6-9,11-12,14H2,1-5H3,(H,31,32)/t16-,17-,18+,19-,20-,22-,23+,24+,25-,27+,28+,29+/m1/s1

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InChIKey

ALFYRHAHUQXBPL-RASJWZKCSA-N

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matched by identifier from

InChIKey

ALFYRHAHUQXBPL-RASJWZKCSA-N

1 reference

1 reference

matched by identifier from

InChIKey

ALFYRHAHUQXBPL-RASJWZKCSA-N

DSSTOX compound identifier

DTXCID501367701

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(Q82915656)

8a-{[(2,3-Anhydro-6-deoxy-4-O-propylhexopyranosyl)oxy]methyl}-4-formyl-7-methyl-3-(propan-2-yl)-4,4a,5,6,7,7a,8,8a-octahydro-1,4-methano-s-indacene-3a(1H)-carboxylic acid

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