(8Z)-9-[(1S,9S,12S,15R,22R,30S)-13,16,20,37-tetraoxo-2,10,17,28,29,36-hexaoxa-14,21,27,31,38-pentaaza-1-ferrahexacyclo[13.13.7.1^{1,31}.1^{9,12}.1^{22,27}.0^{3,8}]octatriaconta-3,5,7-trien-30-yl]non-8-enoic acid

• ChemBase ID: 3670
• Molecular Formular: C35H49FeN5O12
• Molecular Mass: 787.63486
• Monoisotopic Mass: 787.27270953
• SMILES: OC(=O)CCCCCC/C=C\[C@@H]1O[Fe@]23ON1CCCC[C@@H](NC(=O)[C@@H]1CO[C@H](N1)c1ccccc1O2)C(=O)OCCC(=O)N[C@@H]1CCCCN(O3)C1=O
• Canonical SMILES: OC(=O)CCCCCC/C=C\[C@@H]1O[Fe@@]23ON1CCCC[C@@H](NC(=O)[C@H]1N[C@H](c4c(O3)cccc4)OC1)C(=O)OCCC(=O)N[C@H]1C(=O)N(O2)CCCC1
• InChI: InChI=1S/C35H50N5O12.Fe/c41-28-16-8-7-13-24(28)33-38-27(23-52-33)32(46)37-26(35(48)51-22-19-29(42)36-25-14-9-12-21-40(50)34(25)47)15-10-11-20-39(49)30(43)17-5-3-1-2-4-6-18-31(44)45;/h5,7-8,13,16-17,25-27,30,33,38,41H,1-4,6,9-12,14-15,18-23H2,(H,36,42)(H,37,46)(H,44,45);/q-3;+4/p-1/b17-5-;/t25-,26-,27+,30+,33+;/m1./s1
• InChIKey: GJJULHJRORAZCG-QMDLAEJKSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (8Z)-9-[(1S,9S,12S,15R,22R,30S)-13,16,20,37-tetraoxo-2,10,17,28,29,36-hexaoxa-14,21,27,31,38-pentaaza-1-ferrahexacyclo[13.13.7.1^{1,31}.1^{9,12}.1^{22,27}.0^{3,8}]octatriaconta-3,5,7-trien-30-yl]non-8-enoic acid
• IUPAC Traditional name: @carboxymycobactin T
• Synonyms: Carboxymycobactin T

Database IDs

• PubChem SID: 46507675; 160967108
• PubChem CID: 46936871

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.85987
• H Acceptors: 13
• H Donor: 4
• LogD (pH = 5.5): 2.1978989
• LogD (pH = 7.4): 1.0913181
• Log P: 2.109971
• Molar Refractivity: 181.085 cm^3
• Polarizability: 75.30715 Å^3
• Polar Surface Area: 203.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 2.42
• LOG S: -3.52
• Solubility (Water): 2.40e-01 g/l

DETAILS

DrugBank - DB04043

Drug information: experimental