(Q105141815)

English

(2R,3R,4S,5S,6R)-2-{[(1S,4S,5S,8R,9R,13S,16S)-8-[(2R,4E)-6-hydroxy-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}-6-(hydroxymethyl)oxane-3,4,5-triol

group of stereoisomers with the chemical formula C₃₆H₅₈O₈

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Statements

instance of

group of stereoisomers

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subclass of

cucurbitane triterpenoid

1 reference

inferred from

cucurbitane triterpenoid

mass

618.4131688159999 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

chemical formula

C₃₆H₅₈O₈

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canonical SMILES

OCC1OC(OC2CCC3C4(OCC53CCC6(C)C(CCC6(C)C5C=C4)C(C)CC=CC(O)(C)C)C2(C)C)C(O)C(O)C1O

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isomeric SMILES

C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@]45OCC3(CC[C@]12C)[C@@H]4CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C5(C)C

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Identifiers

InChI

InChI=1S/C36H58O8/c1-21(9-8-14-31(2,3)41)22-12-15-34(7)24-13-16-36-25(35(24,20-42-36)18-17-33(22,34)6)10-11-26(32(36,4)5)44-30-29(40)28(39)27(38)23(19-37)43-30/h8,13-14,16,21-30,37-41H,9-12,15,17-20H2,1-7H3/b14-8+/t21-,22-,23-,24+,25+,26+,27-,28+,29-,30+,33-,34+,35?,36+/m1/s1

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InChIKey

KJEYALWPYVKAPR-HGZRFMMDSA-N

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PubChem CID

163186521

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

KJEYALWPYVKAPR-HGZRFMMDSA-N

(Q105141815)

(2R,3R,4S,5S,6R)-2-{[(1S,4S,5S,8R,9R,13S,16S)-8-[(2R,4E)-6-hydroxy-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}-6-(hydroxymethyl)oxane-3,4,5-triol

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