(Q105137073)

English

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(1S,4S,5S,8R,9R,13S,16S,19R)-19-methoxy-8-[(2R,4E)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-16-yl]oxy}oxane-3,4,5-triol

group of stereoisomers with the chemical formula C₃₈H₆₂O₉

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Statements

instance of

group of stereoisomers

0 references

subclass of

cucurbitane triterpenoid

1 reference

inferred from

cucurbitane triterpenoid

mass

662.439383564 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

chemical formula

C₃₈H₆₂O₉

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canonical SMILES

OCC1OC(OC2CCC3C4(OC(OC)C53CCC6(C)C(CCC6(C)C5C=C4)C(C)CC=CC(OC)(C)C)C2(C)C)C(O)C(O)C1O

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isomeric SMILES

CO[C@@H]1O[C@@]23C=C[C@@H]4C1(CC[C@]1(C)[C@@H]([C@H](C)C/C=C/C(C)(C)OC)CC[C@@]41C)[C@@H]2CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3(C)C

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Identifiers

InChI

InChI=1S/C38H62O9/c1-22(11-10-16-33(2,3)44-9)23-14-17-36(7)25-15-18-38-26(37(25,32(43-8)47-38)20-19-35(23,36)6)12-13-27(34(38,4)5)46-31-30(42)29(41)28(40)24(21-39)45-31/h10,15-16,18,22-32,39-42H,11-14,17,19-21H2,1-9H3/b16-10+/t22-,23-,24-,25+,26+,27+,28-,29+,30-,31+,32-,35-,36+,37?,38+/m1/s1

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InChIKey

JYKQEJLWLRMCRC-GLCRVPHESA-N

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PubChem CID

163188247

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

JYKQEJLWLRMCRC-GLCRVPHESA-N

(Q105137073)

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(1S,4S,5S,8R,9R,13S,16S,19R)-19-methoxy-8-[(2R,4E)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-16-yl]oxy}oxane-3,4,5-triol

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