(Q104666847)

English

Acetic acid (2S,3S,4R,5R,8S,9S,10R,13S,14S,17S)-17-((S)-1-dimethylamino-ethyl)-2-hydroxy-10,13-dimethyl-3-((E)-2-methyl-but-2-enoylamino)-hexadecahydro-cyclopenta[a]phenanthren-4-yl ester

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[17-[1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-3-(2-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate

1 reference

based on heuristic

inferred from SMILES

mass

502.37705808 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₀H₅₀N₂O₄

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canonical SMILES

CC=C(C)C(=O)NC1C(O)CC2(C)C3CCC4(C)C(CCC4C(C)N(C)C)C3CCC2C1OC(C)=O

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isomeric SMILES

C/C=C(\C)C(=O)N[C@@H]1[C@H](OC(C)=O)[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@H](C)N(C)C)CC[C@@H]34)[C@@]2(C)C[C@@H]1O

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found in taxon

Sarcococca saligna

2 references

stated in

Pregnane-Type Steroidal Alkaloids ofSarcococca saligna: a New Class of Cholinesterase Inhibitors

stated in

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

Pachysandra axillaris

1 reference

stated in

Four New Steroidal Alkaloids from Pachysandra axillaris

Identifiers

InChI

InChI=1S/C30H50N2O4/c1-9-17(2)28(35)31-26-25(34)16-30(6)23-14-15-29(5)21(18(3)32(7)8)12-13-22(29)20(23)10-11-24(30)27(26)36-19(4)33/h9,18,20-27,34H,10-16H2,1-8H3,(H,31,35)/b17-9+/t18-,20-,21+,22-,23-,24-,25-,26-,27+,29+,30+/m0/s1

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InChIKey

QDWARQARJPJBNM-MZHFMOSXSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

QDWARQARJPJBNM-MZHFMOSXSA-N

1 reference

(Q104666847)

Acetic acid (2S,3S,4R,5R,8S,9S,10R,13S,14S,17S)-17-((S)-1-dimethylamino-ethyl)-2-hydroxy-10,13-dimethyl-3-((E)-2-methyl-but-2-enoylamino)-hexadecahydro-cyclopenta[a]phenanthren-4-yl ester

Statements

Identifiers

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