(Q105213817)

English

(2S)-5-(diaminomethylideneamino)-2-[[8-[[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-8-oxooctanoyl]amino]pentanoic acid

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

bufanolide

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mass

696.409814752 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₈H₅₆N₄O₈

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canonical SMILES

CC12CCC(OC(=O)CCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CC3OC312

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isomeric SMILES

C[C@]12CC[C@H](OC(=O)CCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]132

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found in taxon

Phrynoidis asper

1 reference

stated in

Studies on Steroids CCVIII. Bufadienolides from Bufo asper

Identifiers

InChI

InChI=1S/C38H56N4O8/c1-36-17-15-25(49-33(45)10-6-4-3-5-9-31(43)42-29(34(46)47)8-7-19-41-35(39)40)20-24(36)12-13-27-26(36)16-18-37(2)28(21-30-38(27,37)50-30)23-11-14-32(44)48-22-23/h11,14,22,24-30H,3-10,12-13,15-21H2,1-2H3,(H,42,43)(H,46,47)(H4,39,40,41)/t24-,25+,26+,27-,28-,29+,30-,36+,37-,38-/m1/s1

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InChIKey

PRMSQJQRXAFMHG-JUFMYRFISA-N

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1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q105213817)

(2S)-5-(diaminomethylideneamino)-2-[[8-[[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-8-oxooctanoyl]amino]pentanoic acid

Statements

Identifiers

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