(2S,5R,8S,11R,12S,15S,18S,19S,21E)-18-[(3R,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,2,5,12,15,19-hexamethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacos-21-ene-11,22-dicarboxylic acid

• ChemBase ID: 4230
• Molecular Formular: C46H71N7O12
• Molecular Mass: 914.09564
• Monoisotopic Mass: 913.51607075
• SMILES: CO[C@H](Cc1ccccc1)[C@@H](C)C[C@H](C)CC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)CC/C(=N\C(=O)[C@H]1C)/C(=O)O)C(=O)O
• Canonical SMILES: CO[C@@H]([C@H](C[C@@H](CC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](N(C(=O)CC/C(=N\C(=O)[C@H]1C)/C(=O)O)C)C)C)C(=O)O)C)C)Cc1ccccc1
• InChI: InChI=1S/C46H71N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-16,24-31,33,35-36,38H,17-23H2,1-11H3,(H,47,56)(H,48,59)(H,49,57)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b50-34+/t25-,26+,27+,28+,29+,30-,31+,33+,35+,36?,38-/m1/s1
• InChIKey: QFLFLIKKNNTVJN-UVBUBSSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5R,8S,11R,12S,15S,18S,19S,21E)-18-[(3R,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,2,5,12,15,19-hexamethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacos-21-ene-11,22-dicarboxylic acid
• IUPAC Traditional name: (2S,5R,8S,11R,12S,15S,18S,19S,21E)-18-[(3R,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,2,5,12,15,19-hexamethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacos-21-ene-11,22-dicarboxylic acid
• Synonyms: (2S,5R,8S,11R,12S,15S,18S,19S,E)-8-ISOBUTYL-18-((5S,6S)-6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTYL)-1,2,5,12,15,19-HEXAMETHYL-3,6,9,13,16,20,25-HEPTAOXO-1,4,7,10,14,17,21-HEPTAAZACYCLOPENTACOS-21-ENE-11,22-DICARBOXYLIC ACID

Database IDs

• PubChem SID: 160967662; 46505619
• PubChem CID: 46937013

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.904881
• H Acceptors: 13
• H Donor: 7
• LogD (pH = 5.5): -1.5074506
• LogD (pH = 7.4): -4.054351
• Log P: 2.6830435
• Molar Refractivity: 237.4916 cm^3
• Polarizability: 93.1403 Å^3
• Polar Surface Area: 279.07 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 2.25
• LOG S: -5.16
• Solubility (Water): 6.39e-03 g/l

DETAILS

DrugBank - DB04675

Drug information: experimental