(Q105179452)

English

(1S,1'R,4'S,5'R,9'S,10'S,13'R)-3-{2-[(1R,4aS,5S,8aS)-5-(methoxycarbonyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethyl}-5',9'-dimethyl-15'-oxospiro[cyclohexane-1,14'-tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan]-3-ene-5'-carboxylic acid

chemical compound

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instance of

type of chemical entity

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subclass of

1-[2-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]-5',9'-dimethyl-15'-oxospiro[cyclohexene-5,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

632.44407502 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₁H₆₀O₅

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canonical SMILES

O=C(O)C1(C)CCCC2(C)C1CCC34C(=O)C5(CC(=CCC5)CCC6C(=C)CCC7C(C(=O)OC)(C)CCCC67C)C(CCC32)C4

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isomeric SMILES

C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@@]2(C)[C@@H]1CCC1=CCC[C@@]2(C1)C(=O)[C@@]13CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]1CC[C@@H]2C3

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found in taxon

Xylopia amazonica

1 reference

stated in

Diterpenic adducts from Xylopia species

Identifiers

InChI

InChI=1S/C41H60O5/c1-26-11-15-30-36(2,18-8-21-39(30,5)35(45)46-6)29(26)14-12-27-10-7-22-40(24-27)28-13-16-32-37(3)19-9-20-38(4,34(43)44)31(37)17-23-41(32,25-28)33(40)42/h10,28-32H,1,7-9,11-25H2,2-6H3,(H,43,44)/t28-,29-,30+,31+,32+,36+,37-,38-,39+,40+,41-/m1/s1

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InChIKey

NHLIJINFAYDYIR-BVRFZQLASA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q105179452)

(1S,1'R,4'S,5'R,9'S,10'S,13'R)-3-{2-[(1R,4aS,5S,8aS)-5-(methoxycarbonyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethyl}-5',9'-dimethyl-15'-oxospiro[cyclohexane-1,14'-tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan]-3-ene-5'-carboxylic acid

Statements

Identifiers

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