2,5-diamino-N-({15-amino-8-[(carbamoylamino)methylidene]-2-(hydroxymethyl)-11-(2-imino-1,3-diazinan-4-yl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl}methyl)pentanamide; sulfuric acid

• ChemBase ID: 104160
• Molecular Formular: C24H44N14O12S
• Molecular Mass: 752.75776
• Monoisotopic Mass: 752.29838392
• SMILES: NCCCC(N)C(=O)NCC1NC(=O)C(CO)NC(=O)C(N)CNC(=O)C(NC(=O)/C(=C/NC(=O)N)/NC1=O)C1CCNC(=N)N1.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.NCCCC(C(=O)NCC1NC(=O)C(CO)NC(=O)C(N)CNC(=O)C(NC(=O)/C(=C/NC(=O)N)/NC1=O)C1CCNC(=N)N1)N
• InChI: InChI=1S/C24H42N14O8.H2O4S/c25-4-1-2-10(26)17(40)32-7-13-19(42)34-14(8-33-24(29)46)20(43)38-16(12-3-5-30-23(28)37-12)22(45)31-6-11(27)18(41)36-15(9-39)21(44)35-13;1-5(2,3)4/h8,10-13,15-16,39H,1-7,9,25-27H2,(H,31,45)(H,32,40)(H,34,42)(H,35,44)(H,36,41)(H,38,43)(H3,28,30,37)(H3,29,33,46);(H2,1,2,3,4)
• InChIKey: LFFNIXQXRKNZCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diamino-N-({15-amino-8-[(carbamoylamino)methylidene]-2-(hydroxymethyl)-11-(2-imino-1,3-diazinan-4-yl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl}methyl)pentanamide; sulfuric acid
• IUPAC Traditional name: 2,5-diamino-N-({15-amino-8-[(carbamoylamino)methylidene]-2-(hydroxymethyl)-11-(2-imino-1,3-diazinan-4-yl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl}methyl)pentanamide; sulfuric acid
• Synonyms: Capastal sulfate; Caprocin; CAPREOMYCIN SULFATE

Database IDs

• CAS Number: 1405-37-4
• EC Number: 215-776-8
• PubChem SID: 162091016
• PubChem CID: 71299692

CALCULATED PROPERTIES

• Acid pKa: 10.393468
• H Acceptors: 14
• H Donor: 15
• LogD (pH = 5.5): -19.886066
• LogD (pH = 7.4): -16.16658
• Log P: -11.034652
• Molar Refractivity: 167.8734 cm^3
• Polarizability: 61.442654 Å^3
• Polar Surface Area: 375.92 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C
• RTECS: EX8930000

DETAILS

MP Biomedicals - 02154924

From Streptomyces caprealus