(Q105253008)

English

[(3S,4R,8R,9S,10R,13S)-4-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate

group of stereoisomers with the chemical formula C₃₂H₅₀N₂O₅

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Statements

instance of

group of stereoisomers

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1 reference

542.3719727 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₂H₅₀N₂O₅

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canonical SMILES

CC=C(C)C(=O)NC1C(OC(C)=O)CC2(C)C3CCC4(C)C(C(C)N(C)C)=CCC4C3CCC2C1OC(C)=O

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isomeric SMILES

C/C=C(\C)C(=O)N[C@H]1C(OC(C)=O)C[C@@]2(C)C(CC[C@H]3C4CC=C([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)[C@H]1OC(C)=O

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found in taxon

Sarcococca saligna

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stated in

3D-QSAR studies on natural acetylcholinesterase inhibitors of Sarcococca saligna by comparative molecular field analysis (CoMFA)

Identifiers

InChI

InChI=1S/C32H50N2O5/c1-10-18(2)30(37)33-28-27(38-20(4)35)17-32(7)25-15-16-31(6)23(19(3)34(8)9)13-14-24(31)22(25)11-12-26(32)29(28)39-21(5)36/h10,13,19,22,24-29H,11-12,14-17H2,1-9H3,(H,33,37)/b18-10+/t19-,22-,24?,25-,26?,27?,28-,29+,31+,32+/m0/s1

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InChIKey

SHJJWNZZBFZGIB-GOBYDMEKSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

SHJJWNZZBFZGIB-GOBYDMEKSA-N

1 reference

(Q105253008)

[(3S,4R,8R,9S,10R,13S)-4-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate

Statements

Identifiers

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