(Q105232336)

English

[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,1R,4S)-4-ethyl-1,5-dimethyl-hex-2-enyl]-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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Statements

instance of

type of chemical entity

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subclass of

[17-(5-ethyl-6-methylhept-3-en-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

658.568881608 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₆H₇₄O₂

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canonical SMILES

O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C=CC(CC)C(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)/C=C/[C@@H](CC)C(C)C)C1

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found in taxon

Scleropyrum pentandrum

1 reference

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/C46H74O2/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/h8,24-26,35-37,39-43H,1,9-11,14-23,27-34H2,2-7H3/b25-24+/t36-,37-,39+,40+,41-,42+,43+,45+,46-/m1/s1

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InChIKey

QZSGEPQHRMOJIE-HMTZYBAGSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

QZSGEPQHRMOJIE-HMTZYBAGSA-N

1 reference

(Q105232336)

[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,1R,4S)-4-ethyl-1,5-dimethyl-hex-2-enyl]-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

Statements

Identifiers

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