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1405-37-4 molecular structure
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3,6-diamino-N-{[(2S,5S,8Z,11S,15S)-15-amino-11-(2-amino-1,4,5,6-tetrahydropyrimidin-4-yl)-8-[(carbamoylamino)methylidene]-2-methyl-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl]methyl}hexanamide; sulfuric acid

ChemBase ID: 312997
Molecular Formular: C25H46N14O11S
Molecular Mass: 750.78494
Monoisotopic Mass: 750.31911936
SMILES and InChIs

SMILES:
C1(=O)N[C@H](C(=O)N/C(=C\NC(=O)N)/C(=O)N[C@H](C(=O)NC[C@@H](C(=O)N[C@H]1C)N)C1CCNC(=N1)N)CNC(=O)CC(N)CCCN.S(=O)(=O)(O)O
Canonical SMILES:
OS(=O)(=O)O.NCCCC(CC(=O)NC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](N)CNC(=O)[C@@H](NC(=O)/C(=C/NC(=O)N)/NC1=O)C1CCNC(=N1)N)N
InChI:
InChI=1S/C25H44N14O7.H2O4S/c1-11-19(41)36-15(9-32-17(40)7-12(27)3-2-5-26)21(43)37-16(10-34-25(30)46)22(44)39-18(14-4-6-31-24(29)38-14)23(45)33-8-13(28)20(42)35-11;1-5(2,3)4/h10-15,18H,2-9,26-28H2,1H3,(H,32,40)(H,33,45)(H,35,42)(H,36,41)(H,37,43)(H,39,44)(H3,29,31,38)(H3,30,34,46);(H2,1,2,3,4)/b16-10-;/t11-,12?,13-,14?,15-,18-;/m0./s1
InChIKey:
YCGPBVPZHGYLBK-VLEBIVESSA-N

Cite this record

CBID:312997 http://www.chembase.cn/molecule-312997.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,6-diamino-N-{[(2S,5S,8Z,11S,15S)-15-amino-11-(2-amino-1,4,5,6-tetrahydropyrimidin-4-yl)-8-[(carbamoylamino)methylidene]-2-methyl-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl]methyl}hexanamide; sulfuric acid
IUPAC Traditional name
3,6-diamino-N-{[(2S,5S,8Z,11S,15S)-15-amino-11-(2-amino-1,4,5,6-tetrahydropyrimidin-4-yl)-8-[(carbamoylamino)methylidene]-2-methyl-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl]methyl}hexanamide; sulfuric acid
Synonyms
Capreomycin Sulfate
CAS Number
1405-37-4

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S4234 external link Add to cart
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.252202  H Acceptors 13 
H Donor 13  LogD (pH = 5.5) -19.11088 
LogD (pH = 7.4) -16.159414  Log P -9.877625 
Molar Refractivity 160.6612 cm3 Polarizability 62.577312 Å3
Polar Surface Area 358.19 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Others expand Show data source
Salt Data
Sulfate expand Show data source

DETAILS

DETAILS

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