(Q82894864)

English

(3-acetyloxy-2-hydroxypropyl) (1R,2S,4aS,4bS,10aS)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1H-phenanthrene-1-carboxylate

chemical compound

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Statements

instance of

group of stereoisomers

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subclass of

chemical compound

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mass

420.28757438 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

chemical formula

C₂₅H₄₀O₅

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canonical SMILES

O=C(OCC(O)COC(=O)C1C(C)CCC2(C)C3C(=CCC12C)C(C)(C)CCC3)C

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isomeric SMILES

CC(=O)OCC(O)COC(=O)[C@@H]1[C@@H](C)CC[C@@]2(C)[C@@H]3CCCC(C)(C)C3=CC[C@@]12C

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Identifiers

InChI

InChI=1S/C25H40O5/c1-16-9-12-24(5)20-8-7-11-23(3,4)19(20)10-13-25(24,6)21(16)22(28)30-15-18(27)14-29-17(2)26/h10,16,18,20-21,27H,7-9,11-15H2,1-6H3/t16-,18?,20+,21-,24-,25-/m0/s1

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InChIKey

MBGNGXKKJHWNGZ-JLQDTDLSSA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

MBGNGXKKJHWNGZ-JLQDTDLSSA-N

1 reference

1 reference

matched by identifier from

InChIKey

MBGNGXKKJHWNGZ-JLQDTDLSSA-N

DSSTOX compound identifier

DTXCID501350685

0 references

(Q82894864)

(3-acetyloxy-2-hydroxypropyl) (1R,2S,4aS,4bS,10aS)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1H-phenanthrene-1-carboxylate

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