(Q104955635)

English

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

chemical compound

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instance of

type of chemical entity

0 references

1 reference

1-[1-(dimethylamino)ethyl]-2-hydroxy-9a,11a-dimethyl-7-(N-methylbenzamido)-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl acetate

1 reference

based on heuristic

inferred from SMILES

mass

538.37705808 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

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

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₃H₅₀N₂O₄

0 references

canonical SMILES

O=C(OC1C(N(C(=O)C=2C=CC=CC2)C)CCC3(C)C1CCC4C3CCC5(C)C4CC(O)C5C(N(C)C)C)C

0 references

isomeric SMILES

CC(=O)O[C@H]1[C@H](N(C)C(=O)c2ccccc2)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H]([C@H](C)N(C)C)[C@@H](O)C[C@H]4[C@@H]3CC[C@@H]12

0 references

found in taxon

Pachysandra axillaris

1 reference

stated in

Paxillarines A and B, New Steroidal Alkaloids from Pachysandra axillaris, and Conformation of Their Ring A Moieties.

Identifiers

InChI

InChI=1S/C33H50N2O4/c1-20(34(5)6)29-28(37)19-26-23-13-14-25-30(39-21(2)36)27(35(7)31(38)22-11-9-8-10-12-22)16-18-32(25,3)24(23)15-17-33(26,29)4/h8-12,20,23-30,37H,13-19H2,1-7H3/t20-,23+,24-,25-,26-,27+,28-,29-,30+,32+,33+/m0/s1

0 references

InChIKey

CEFWIVSCALJZMU-ZZGCFVDSSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

CEFWIVSCALJZMU-ZZGCFVDSSA-N

(Q104955635)

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

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