(Q104956616)

English

2-[(2R,5R)-5-[(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate

group of stereoisomers with the chemical formula C₃₂H₅₅BrO₈

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instance of

group of stereoisomers

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subclass of

squalane triterpenoid

1 reference

inferred from

squalane triterpenoid

mass

646.3080308199999 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

chemical formula

C₃₂H₅₅BrO₈

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canonical SMILES

O=C(OC(C)(C)C1OC(C)(CC1)C(O)CCC(O)(C)C2OC3(C)CCC(OC3CC2)C4(OC(C)(C)C(Br)CC4)C)C

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isomeric SMILES

CC(=O)OC(C)(C)[C@H]1CC[C@](C)([C@H](O)CC[C@](C)(O)C2CC[C@@H]3O[C@H]([C@@]4(C)CCC(Br)C(C)(C)O4)CC[C@@]3(C)O2)O1

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Identifiers

InChI

InChI=1S/C32H55BrO8/c1-20(34)38-28(4,5)23-14-18-30(7,39-23)22(35)13-16-29(6,36)24-10-11-25-31(8,40-24)19-15-26(37-25)32(9)17-12-21(33)27(2,3)41-32/h21-26,35-36H,10-19H2,1-9H3/t21?,22-,23-,24?,25+,26+,29+,30-,31-,32-/m1/s1

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InChIKey

CFIPFJIKZAGWFH-WIOIUIPVSA-N

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PubChem CID

162875858

1 reference

based on heuristic

inferred from InChIKey

(Q104956616)

2-[(2R,5R)-5-[(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate

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