[(4R,4aS,12bS)-4a-acetyloxy-3-(cyclopropylmethyl)-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

C38H43F3N2O6 — CID 57248590

About [(4R,4aS,12bS)-4a-acetyloxy-3-(cyclopropylmethyl)-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

[(4R,4aS,12bS)-4a-acetyloxy-3-(cyclopropylmethyl)-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 57248590) has the molecular formula C38H43F3N2O6 and a molecular weight of 680.76 g/mol. Its IUPAC name is [(4R,4aS,12bS)-4a-acetyloxy-3-(cyclopropylmethyl)-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-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-3-(cyclopropylmethyl)-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• PubChem CID: 57248590
• Molecular Formula: C38H43F3N2O6
• Molecular Weight: 680.76 g/mol
• Exact Mass: 680.31
• IUPAC Name: [(4R,4aS,12bS)-4a-acetyloxy-3-(cyclopropylmethyl)-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• SMILES: CC(=O)Oc1ccc2c3c1OC1C(N(CC(C)C)C(=O)C=Cc4cccc(C(F)(F)F)c4)CC[C@@]4(OC(C)=O)[C@@H](C2)N(CC2CC2)CC[C@]314
• InChI: InChI=1S/C38H43F3N2O6/c1-22(2)20-43(32(46)13-10-25-6-5-7-28(18-25)38(39,40)41)29-14-15-37(49-24(4)45)31-19-27-11-12-30(47-23(3)44)34-33(27)36(37,35(29)48-34)16-17-42(31)21-26-8-9-26/h5-7,10-13,18,22,26,29,31,35H,8-9,14-17,19-21H2,1-4H3/t29?,31-,35?,36+,37-/m1/s1
• InChIKey: AHTXXPFRDSUYNK-FRMLIJTHSA-N
• XLogP: 6.33
• TPSA: 85.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.76
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,12bS)-4a-acetyloxy-3-(cyclopropylmethyl)-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-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-3-(cyclopropylmethyl)-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 57248590) is [(4R,4aS,12bS)-4a-acetyloxy-3-(cyclopropylmethyl)-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-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-3-(cyclopropylmethyl)-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-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-3-(cyclopropylmethyl)-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is CC(=O)Oc1ccc2c3c1OC1C(N(CC(C)C)C(=O)C=Cc4cccc(C(F)(F)F)c4)CC[C@@]4(OC(C)=O)[C@@H](C2)N(CC2CC2)CC[C@]314.

What is the InChIKey of [(4R,4aS,12bS)-4a-acetyloxy-3-(cyclopropylmethyl)-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

The InChIKey is AHTXXPFRDSUYNK-FRMLIJTHSA-N. The full InChI is InChI=1S/C38H43F3N2O6/c1-22(2)20-43(32(46)13-10-25-6-5-7-28(18-25)38(39,40)41)29-14-15-37(49-24(4)45)31-19-27-11-12-30(47-23(3)44)34-33(27)36(37,35(29)48-34)16-17-42(31)21-26-8-9-26/h5-7,10-13,18,22,26,29,31,35H,8-9,14-17,19-21H2,1-4H3/t29?,31-,35?,36+,37-/m1/s1.

What are the key properties of [(4R,4aS,12bS)-4a-acetyloxy-3-(cyclopropylmethyl)-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

[(4R,4aS,12bS)-4a-acetyloxy-3-(cyclopropylmethyl)-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate has a molecular weight of 680.76 g/mol, XLogP of 6.33, 9 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-3-(cyclopropylmethyl)-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is sourced from PubChem (CID 57248590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).