(Q105177188)

English

methyl (Z)-4-[(1R,4R,6S,7S,8S,12S,13R,17S,18R,19S)-19-chloro-17,18-dihydroxy-7,8,13-trimethyl-14-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),15-dien-6-yl]-2,3-dimethylbut-2-enoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

Methyl 4-(19-chloro-17,18-dihydroxy-7,8,13-trimethyl-14-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),15-dien-6-yl)-2,3-dimethylbut-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

518.243516648 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₉H₃₉ClO₆

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canonical SMILES

O=C(OC)C(=C(C)CC1OC2CC3=C(CCC4C3CC(Cl)C5(O)C(O)C=CC(=O)C45C)C2(C)C1C)C

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isomeric SMILES

COC(=O)/C(C)=C(/C)C[C@@H]1O[C@@H]2CC3=C(CC[C@H]4[C@H]3C[C@H](Cl)[C@]3(O)[C@@H](O)C=CC(=O)[C@]43C)[C@]2(C)[C@@H]1C

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found in taxon

Tubocapsicum anomalum

1 reference

stated in

Two new ergostane derivatives from Tubocapsicum anomalum (solanaceae).

Identifiers

InChI

InChI=1S/C29H39ClO6/c1-14(15(2)26(33)35-6)11-21-16(3)27(4)19-7-8-20-17(18(19)13-25(27)36-21)12-22(30)29(34)24(32)10-9-23(31)28(20,29)5/h9-10,16-17,20-22,24-25,32,34H,7-8,11-13H2,1-6H3/b15-14-/t16-,17+,20+,21+,22+,24+,25-,27+,28+,29+/m1/s1

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InChIKey

NCGQAQYJKJBDEC-QUTJGYTNSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

NCGQAQYJKJBDEC-QUTJGYTNSA-N

1 reference

(Q105177188)

methyl (Z)-4-[(1R,4R,6S,7S,8S,12S,13R,17S,18R,19S)-19-chloro-17,18-dihydroxy-7,8,13-trimethyl-14-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),15-dien-6-yl]-2,3-dimethylbut-2-enoate

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Identifiers

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