N-[(1S,5R,13R,14R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-yl]-3-iodobenzamide

• ChemBase ID: 127776
• Molecular Formular: C27H29IN2O4
• Molecular Mass: 572.43463
• Monoisotopic Mass: 572.11720542
• SMILES: C1C[C@]2([C@H]3Cc4c5[C@@]2(CCN3CC2CC2)[C@H]([C@@H]1NC(=O)c1cc(ccc1)I)Oc5c(cc4)O)O
• Canonical SMILES: Ic1cccc(c1)C(=O)N[C@@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O
• InChI: InChI=1S/C27H29IN2O4/c28-18-3-1-2-17(12-18)25(32)29-19-8-9-27(33)21-13-16-6-7-20(31)23-22(16)26(27,24(19)34-23)10-11-30(21)14-15-4-5-15/h1-3,6-7,12,15,19,21,24,31,33H,4-5,8-11,13-14H2,(H,29,32)/t19-,21-,24+,26+,27-/m1/s1
• InChIKey: FGAFDGWRFOJPRY-XGTKUTNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,5R,13R,14R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10-trien-14-yl]-3-iodobenzamide
• IUPAC Traditional name: IBNtxA
• Synonyms: IBNtxA

Database IDs

• PubChem SID: 162222094
• PubChem CID: 51003467
• Wikipedia Title: IBNtxA

CALCULATED PROPERTIES

• Acid pKa: 7.428616
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6770262
• LogD (pH = 7.4): 2.0967808
• Log P: 2.404857
• Molar Refractivity: 137.5332 cm^3
• Polarizability: 53.321636 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false