1-[(2R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one

• ChemBase ID: 187809
• Molecular Formular: C33H45NO5
• Molecular Mass: 535.7141
• Monoisotopic Mass: 535.32977355
• SMILES: c12C(CC(=O)C3[C@@]4(C(C5C([C@@]6(C(=CC5)CC(CC6)O)C)CC4)CC3)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)C2CCC3[C@]2(C)CCC2C3CC=C3[C@]2(C)CCC(C3)O)C)cc2c1OCO2
• InChI: InChI=1S/C33H45NO5/c1-32-12-9-21(35)16-20(32)5-6-22-23-7-8-25(33(23,2)13-10-24(22)32)27(36)17-26-29-19(11-14-34(26)3)15-28-30(31(29)37-4)39-18-38-28/h5,15,21-26,35H,6-14,16-18H2,1-4H3/t21?,22?,23?,24?,25?,26?,32-,33-/m0/s1
• InChIKey: HFVXXBWONQVENR-CHUYNUJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one
• IUPAC Traditional name: 1-[(2R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]-2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethanone

Database IDs

• PubChem SID: 164243719
• PubChem CID: 16396900

CALCULATED PROPERTIES

• Acid pKa: 18.106808
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5748892
• LogD (pH = 7.4): 4.87744
• Log P: 4.9995604
• Molar Refractivity: 151.7076 cm^3
• Polarizability: 59.60181 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds