bis(N-[(1S)-3-amino-1-{[(1S,2R)-1-{[(1S)-3-amino-1-{[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-5-methylheptanamide); pentakis(sulfuric acid)

• ChemBase ID: 313009
• Molecular Formular: C104H206N32O46S5
• Molecular Mass: 2801.26024
• Monoisotopic Mass: 2799.33675227
• SMILES: C1(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCNC(=O)[C@@H](N1)[C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)CCCC(C)CC)CCN)CCN)CC(C)C)CCN)CCN.S(=O)(=O)(O)O.S(=O)(=O)(O)O.S(=O)(=O)(O)O.S(=O)(=O)(O)O.S(=O)(=O)(O)O.C1(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCNC(=O)[C@@H](N1)[C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)CCCC(C)CC)CCN)CCN)CC(C)C)CCN)CCN
• Canonical SMILES: OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.NCC[C@@H](C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC(C)C)CC(C)C)CCN)[C@H](O)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)CCCC(CC)C)CCN.NCC[C@@H](C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC(C)C)CC(C)C)CCN)[C@H](O)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)CCCC(CC)C)CCN
• InChI: InChI=1S/2C52H98N16O13.5H2O4S/c2*1-9-29(6)11-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-27(2)3)66-50(79)39(26-28(4)5)65-45(74)34(15-21-55)60-46(37)75;5*1-5(2,3)4/h2*27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76);5*(H2,1,2,3,4)/t2*29?,30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+;;;;;/m11...../s1
• InChIKey: XYXKFUOMLDGNHY-RKQOLMPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(N-[(1S)-3-amino-1-{[(1S,2R)-1-{[(1S)-3-amino-1-{[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-5-methylheptanamide); pentakis(sulfuric acid)
• IUPAC Traditional name: bis(colistin); pentakis(sulfuric acid)
• Synonyms: Colistin Sulfate

Database IDs

• CAS Number: 1264-72-8

CALCULATED PROPERTIES

• Acid pKa: 11.595611
• H Acceptors: 18
• H Donor: 18
• LogD (pH = 5.5): -23.059572
• LogD (pH = 7.4): -18.565655
• Log P: -8.095956
• Molar Refractivity: 297.6691 cm^3
• Polarizability: 118.19399 Å^3
• Polar Surface Area: 490.66 Å^2
• Rotatable Bonds: 56
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Sulfate