(1S,17S,18S,19S)-17,18-dihydroxy-12-methyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2(10),3,8,15-tetraen-12-ium iodide

• ChemBase ID: 180568
• Molecular Formular: C17H20INO4
• Molecular Mass: 429.24947
• Monoisotopic Mass: 429.04370613
• SMILES: [N+]12([C@H]3[C@H](c4c(C1)cc1c(c4)OCO1)[C@@H]([C@H](C=C3CC2)O)O)C.[I-]
• Canonical SMILES: O[C@H]1C=C2CC[N+]3([C@H]2[C@@H]([C@@H]1O)c1cc2OCOc2cc1C3)C.[I-]
• InChI: InChI=1S/C17H20NO4.HI/c1-18-3-2-9-4-12(19)17(20)15(16(9)18)11-6-14-13(21-8-22-14)5-10(11)7-18;/h4-6,12,15-17,19-20H,2-3,7-8H2,1H3;1H/q+1;/p-1/t12-,15-,16+,17+,18?;/m0./s1
• InChIKey: QWPJQWHIXCZTRG-XUPBFBPUSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,17S,18S,19S)-17,18-dihydroxy-12-methyl-5,7-dioxa-12-azapentacyclo[10.6.1.0^2,^1^0.0^4,^8.0^1^5,^1^9]nonadeca-2(10),3,8,15-tetraen-12-ium iodide
• IUPAC Traditional name: (1S,17S,18S,19S)-17,18-dihydroxy-12-methyl-5,7-dioxa-12-azapentacyclo[10.6.1.0^2,^1^0.0^4,^8.0^1^5,^1^9]nonadeca-2(10),3,8,15-tetraen-12-ium iodide

Database IDs

• PubChem SID: 164236478
• PubChem CID: 44659631

CALCULATED PROPERTIES

• Acid pKa: 13.355488
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.000003
• LogD (pH = 7.4): -3.9999936
• Log P: -4.000003
• Molar Refractivity: 92.0952 cm^3
• Polarizability: 31.412527 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Description: 2 Diastereomers
• Classification: Rare Genuine Natural Compounds