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54532-46-6 molecular structure
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2-[(1R,4S,10S,13S,16S,34S)-13,34-bis[(2S)-butan-2-yl]-22-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide

ChemBase ID: 129112
Molecular Formular: C39H54N10O11S
Molecular Mass: 870.97146
Monoisotopic Mass: 870.3694236
SMILES and InChIs

SMILES:
O=C1NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H]2CS(=O)c3c(C[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]1N(C(=O)[C@@H](NC2=O)CC(=O)N)CCC1)c1c([nH]3)cc(cc1)O)[C@@H](C)CC
Canonical SMILES:
CC[C@@H]([C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)N)NC(=O)[C@@H]2CS(=O)c3c(C[C@H](NC1=O)C(=O)NCC(=O)N[C@@H]([C@H](CC)C)C(=O)NCC(=O)N2)c1ccc(cc1[nH]3)O)C
InChI:
InChI=1S/C39H54N10O11S/c1-5-18(3)31-36(57)42-15-29(52)43-26-17-61(60)38-22(21-10-9-20(50)12-23(21)46-38)13-24(33(54)41-16-30(53)47-31)44-37(58)32(19(4)6-2)48-35(56)27-8-7-11-49(27)39(59)25(14-28(40)51)45-34(26)55/h9-10,12,18-19,24-27,31-32,46,50H,5-8,11,13-17H2,1-4H3,(H2,40,51)(H,41,54)(H,42,57)(H,43,52)(H,44,58)(H,45,55)(H,47,53)(H,48,56)/t18-,19-,24-,25-,26-,27-,31-,32-,61?/m0/s1
InChIKey:
CTYHFRWAIRSHQT-YRDOMICZSA-N

Cite this record

CBID:129112 http://www.chembase.cn/molecule-129112.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1R,4S,10S,13S,16S,34S)-13,34-bis[(2S)-butan-2-yl]-22-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide
IUPAC Traditional name
proamanullin
Synonyms
2-L-Proline-3-isoleucine-alpha-amanitin
Proamanullin
CAS Number
54532-46-6
PubChem SID
162223411
PubChem CID
171350
57473118
Wikipedia Title
Proamanullin

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.391169  H Acceptors 11 
H Donor 10  LogD (pH = 5.5) -4.0436106 
LogD (pH = 7.4) -4.047829  Log P -4.0435567 
Molar Refractivity 216.7976 cm3 Polarizability 85.77727 Å3
Polar Surface Area 320.19 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Colorless, odorless expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

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