(Q104999151)

English

methyl 3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-14-[(2R,5E)-6-methyl-7-oxohept-5-en-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0¹,³.0⁴,⁸.0¹¹,¹⁵]heptadecan-3-yl]propanoate

chemical compound

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instance of

type of chemical entity

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subclass of

methyl 3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-14-(6-methyl-7-oxohept-5-en-2-yl)-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0¹,³.0⁴,⁸.0¹¹,¹⁵]heptadecan-3-yl]propanoate

1 reference

based on heuristic

inferred from SMILES

Methyl 3-[11,15-dimethyl-5-methylidene-14-(6-methyl-7-oxohept-5-en-2-yl)-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoate

1 reference

based on heuristic

inferred from SMILES

mass

496.318874508 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

methyl 3-[(1R,3R,4S,8S,10S,11S,14S,15R)-11,15-dimethyl-5-methylidene-14-[(E,2S)-6-methyl-7-oxohept-5-en-2-yl]-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₁H₄₄O₅

0 references

canonical SMILES

O=CC(=CCCC(C)C1CCC2(C)C3CC4OC(=O)C(=C)C4C5(CCC(=O)OC)CC35CCC12C)C

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isomeric SMILES

C=C1C(=O)O[C@@H]2C[C@H]3[C@]4(C)CC[C@H]([C@H](C)CC/C=C(\C)C=O)[C@@]4(C)CC[C@]34C[C@]4(CCC(=O)OC)[C@H]12

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found in taxon

Gardenia sootepensis

2 references

stated in

Cytotoxic 3,4-seco-cycloartane triterpenes from Gardenia sootepensis.

stated in

Novel cytotoxic ring-a seco-cycloartane triterpenes from Gardenia coronaria and G. sootepensis

Gardenia tubifera

1 reference

stated in

Cytotoxic and anti-HIV-1 constituents from leaves and twigs of Gardenia tubifera

Gardenia coronaria

1 reference

stated in

Novel cytotoxic ring-a seco-cycloartane triterpenes from Gardenia coronaria and G. sootepensis

Identifiers

InChI

InChI=1S/C31H44O5/c1-19(17-32)8-7-9-20(2)22-10-12-29(5)24-16-23-26(21(3)27(34)36-23)31(13-11-25(33)35-6)18-30(24,31)15-14-28(22,29)4/h8,17,20,22-24,26H,3,7,9-16,18H2,1-2,4-6H3/b19-8+/t20-,22-,23-,24+,26-,28-,29+,30+,31-/m1/s1

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InChIKey

FPFAZZFTBDKRJL-PXERRMOCSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

FPFAZZFTBDKRJL-PXERRMOCSA-N

1 reference

(Q104999151)

methyl 3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-14-[(2R,5E)-6-methyl-7-oxohept-5-en-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0¹,³.0⁴,⁸.0¹¹,¹⁵]heptadecan-3-yl]propanoate

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