(Q105154501)

English

[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] heptadec-16-en-12-ynoate

chemical compound

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instance of

type of chemical entity

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subclass of

[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] heptadec-16-en-12-ynoate

1 reference

based on heuristic

inferred from SMILES

mass

660.584531672 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₆H₇₆O₂

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canonical SMILES

O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(CC)C(C)C)C2(C)CC1)CCCCCCCCCCC#CCCC=C

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isomeric SMILES

C=CCCC#CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CC[C@@H](CC)C(C)C)C1

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found in taxon

Scleropyrum pentandrum

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stated in

Antimycobacterial and antiplasmodial unsaturated carboxylic acid from the twigs of Scleropyrum wallichianum

Scleropyrum wallichianum

1 reference

stated in

Antimycobacterial and antiplasmodial unsaturated carboxylic acid from the twigs of Scleropyrum wallichianum

Identifiers

InChI

InChI=1S/C46H76O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)36(5)24-25-37(9-2)35(3)4/h8,26,35-37,39-43H,1,9-11,14-25,27-34H2,2-7H3/t36-,37-,39+,40+,41-,42+,43+,45+,46-/m1/s1

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InChIKey

LNTYJLOIEKIRMQ-RQWWKNGZSA-N

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1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q105154501)

[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] heptadec-16-en-12-ynoate

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Identifiers

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