(Q105206938)

English

(2S)-5-(diaminomethylideneamino)-2-[[4-[[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid

chemical compound

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instance of

type of chemical entity

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subclass of

5-(Diaminomethylideneamino)-2-[[4-[[11,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid

1 reference

based on heuristic

inferred from SMILES

mass

658.35777918 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₄H₅₀N₄O₉

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canonical SMILES

CC12CCC(OC(=O)CCC(=O)NC(CCCNC(=N)N)C(=O)O)CC1CCC1C2C(O)CC2(C)C(c3ccc(=O)oc3)CCC12O

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isomeric SMILES

C[C@]12CC[C@H](OC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O

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found in taxon

Common toad

1 reference

stated in

Isolation and characterization of cinobufagin 3-glutaroyl-L-arginine ester from Bufo bufo gargarizans Cantor.

Asiatic toad

1 reference

stated in

Isolation and characterization of cinobufagin 3-glutaroyl-L-arginine ester from Bufo bufo gargarizans Cantor.

Identifiers

InChI

InChI=1S/C34H50N4O9/c1-32-13-11-21(47-28(42)10-8-26(40)38-24(30(43)44)4-3-15-37-31(35)36)16-20(32)6-7-23-29(32)25(39)17-33(2)22(12-14-34(23,33)45)19-5-9-27(41)46-18-19/h5,9,18,20-25,29,39,45H,3-4,6-8,10-17H2,1-2H3,(H,38,40)(H,43,44)(H4,35,36,37)/t20-,21+,22-,23-,24+,25-,29-,32+,33-,34+/m1/s1

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InChIKey

PEDUWTJUACTTDA-XDXHQNGOSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105206938)

(2S)-5-(diaminomethylideneamino)-2-[[4-[[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid

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