[(4R,4aS,12bS)-4a-acetyloxy-7-[3-(3,4-dimethylphenyl)propanoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

C43H52N2O6 — CID 70221325

IUPAC[(4R,4aS,12bS)-4a-acetyloxy-7-[3-(3,4-dimethylphenyl)propanoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
SMILESCC1=C(C=C(C=C1)CCC(=O)N(CC(C)C)C2CC[C@]3([C@H]4CC5=C6[C@]3(C2OC6=C(C=C5)OC(=O)C)CCN4CCC7=CC=CC=C7)OC(=O)C)C
InChIInChI=1S/C43H52N2O6/c1-27(2)26-45(38(48)17-14-33-13-12-28(3)29(4)24-33)35-18-20-43(51-31(6)47)37-25-34-15-16-36(49-30(5)46)40-39(34)42(43,41(35)50-40)21-23-44(37)22-19-32-10-8-7-9-11-32/h7-13,15-16,24,27,35,37,41H,14,17-23,25-26H2,1-6H3/t35?,37-,41?,42+,43-/m1/s1
InChIKeyBHFIAGXRSODNDH-KFDOEZFLSA-N
MW692.90 g/mol
LogP7.50
Rot. Bonds13

About [(4R,4aS,12bS)-4a-acetyloxy-7-[3-(3,4-dimethylphenyl)propanoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

[(4R,4aS,12bS)-4a-acetyloxy-7-[3-(3,4-dimethylphenyl)propanoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 70221325) has the molecular formula C43H52N2O6 and a molecular weight of 692.90 g/mol. Its IUPAC name is [(4R,4aS,12bS)-4a-acetyloxy-7-[3-(3,4-dimethylphenyl)propanoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.

Molecular Properties

Compound Name[(4R,4aS,12bS)-4a-acetyloxy-7-[3-(3,4-dimethylphenyl)propanoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
PubChem CID70221325
Molecular FormulaC43H52N2O6
Molecular Weight692.90 g/mol
Exact Mass692.38
IUPAC Name[(4R,4aS,12bS)-4a-acetyloxy-7-[3-(3,4-dimethylphenyl)propanoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
SMILESCC1=C(C=C(C=C1)CCC(=O)N(CC(C)C)C2CC[C@]3([C@H]4CC5=C6[C@]3(C2OC6=C(C=C5)OC(=O)C)CCN4CCC7=CC=CC=C7)OC(=O)C)C
InChIInChI=1S/C43H52N2O6/c1-27(2)26-45(38(48)17-14-33-13-12-28(3)29(4)24-33)35-18-20-43(51-31(6)47)37-25-34-15-16-36(49-30(5)46)40-39(34)42(43,41(35)50-40)21-23-44(37)22-19-32-10-8-7-9-11-32/h7-13,15-16,24,27,35,37,41H,14,17-23,25-26H2,1-6H3/t35?,37-,41?,42+,43-/m1/s1
InChIKeyBHFIAGXRSODNDH-KFDOEZFLSA-N
XLogP7.50
TPSA85.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity1270

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.90
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(4R,4aS,12bS)-4a-acetyloxy-7-[3-(3,4-dimethylphenyl)propanoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,12bS)-4a-acetyloxy-7-[3-(3,4-dimethylphenyl)propanoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The IUPAC name of [(4R,4aS,12bS)-4a-acetyloxy-7-[3-(3,4-dimethylphenyl)propanoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 70221325) is [(4R,4aS,12bS)-4a-acetyloxy-7-[3-(3,4-dimethylphenyl)propanoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.
What is the SMILES notation for [(4R,4aS,12bS)-4a-acetyloxy-7-[3-(3,4-dimethylphenyl)propanoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The canonical SMILES for [(4R,4aS,12bS)-4a-acetyloxy-7-[3-(3,4-dimethylphenyl)propanoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is CC1=C(C=C(C=C1)CCC(=O)N(CC(C)C)C2CC[C@]3([C@H]4CC5=C6[C@]3(C2OC6=C(C=C5)OC(=O)C)CCN4CCC7=CC=CC=C7)OC(=O)C)C.
What is the InChIKey of [(4R,4aS,12bS)-4a-acetyloxy-7-[3-(3,4-dimethylphenyl)propanoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The InChIKey is BHFIAGXRSODNDH-KFDOEZFLSA-N. The full InChI is InChI=1S/C43H52N2O6/c1-27(2)26-45(38(48)17-14-33-13-12-28(3)29(4)24-33)35-18-20-43(51-31(6)47)37-25-34-15-16-36(49-30(5)46)40-39(34)42(43,41(35)50-40)21-23-44(37)22-19-32-10-8-7-9-11-32/h7-13,15-16,24,27,35,37,41H,14,17-23,25-26H2,1-6H3/t35?,37-,41?,42+,43-/m1/s1.
What are the key properties of [(4R,4aS,12bS)-4a-acetyloxy-7-[3-(3,4-dimethylphenyl)propanoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
[(4R,4aS,12bS)-4a-acetyloxy-7-[3-(3,4-dimethylphenyl)propanoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate has a molecular weight of 692.90 g/mol, XLogP of 7.50, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,12bS)-4a-acetyloxy-7-[3-(3,4-dimethylphenyl)propanoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is sourced from PubChem (CID 70221325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).