CAS 1405-37-4|Caprocin|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)p...

General Information

Structure

Molecular Formula

C₂₄H₄₄N₁₄O₁₂S

Molecular Mass

752.75776

Exact Mass

752.29838392

Charge

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

Canonic 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

Isomeric 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

Calculated Properties

JChem

Acid pKa

10.393468

H Acceptors

H Donor

LogD (pH = 5.5)

-19.886066

LogD (pH = 7.4)

-16.16658

Log P

-11.034652

Molar Refractivity

167.8734

Polarizability

61.442654

Polar Surface Area

375.92

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

CaprocinCapastal sulfateCAPREOMYCIN SULFATE

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

Names and Identifiers

Registration numbers

CAS Number

EC Number

PubChem CID

PubChem SID

Registration numbers