5-{2-[(1S,2S,5R,7S,10R,11S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-13-en-14-yl]-2-oxoethyl}-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase ID: 192690
• Molecular Formular: C34H48INO5
• Molecular Mass: 677.65309
• Monoisotopic Mass: 677.25772164
• SMILES: [C@]12(C(=CC[C@H]1[C@H]1[C@@H]([C@@]3([C@@H](CC1)C[C@@H](CC3)O)C)CC2)C(=O)CC1c2c(c3c(cc2CC[N+]1(C)C)OCO3)OC)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)C1=CC[C@@H]3[C@]1(C)CC[C@H]1[C@H]3CC[C@@H]3[C@]1(C)CC[C@H](C3)O)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C34H48NO5.HI/c1-33-13-10-22(36)17-21(33)6-7-23-24-8-9-26(34(24,2)14-11-25(23)33)28(37)18-27-30-20(12-15-35(27,3)4)16-29-31(32(30)38-5)40-19-39-29;/h9,16,21-25,27,36H,6-8,10-15,17-19H2,1-5H3;1H/q+1;/p-1/t21-,22+,23-,24-,25-,27?,33-,34-;/m0./s1
• InChIKey: LIFXITBXFTXGPC-AKSPCFSCSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(1S,2S,5R,7S,10R,11S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-14-yl]-2-oxoethyl}-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC Traditional name: 5-{2-[(1S,2S,5R,7S,10R,11S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-14-yl]-2-oxoethyl}-4-methoxy-6,6-dimethyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

Database IDs

• PubChem SID: 164248600
• PubChem CID: 52993752

CALCULATED PROPERTIES

• Acid pKa: 17.281368
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0931911
• LogD (pH = 7.4): 1.0931911
• Log P: 1.0931911
• Molar Refractivity: 167.6471 cm^3
• Polarizability: 61.37246 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Rare Derivatives of Natural Compounds