[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[2-methylpropyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

C35H42N2O5 — CID 70217859

About [(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[2-methylpropyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[2-methylpropyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 70217859) has the molecular formula C35H42N2O5 and a molecular weight of 570.73 g/mol. Its IUPAC name is [(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[2-methylpropyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.

Molecular Properties

• Compound Name: [(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[2-methylpropyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• PubChem CID: 70217859
• Molecular Formula: C35H42N2O5
• Molecular Weight: 570.73 g/mol
• Exact Mass: 570.31
• IUPAC Name: [(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[2-methylpropyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• SMILES: CC(=O)Oc1cc(O)c2c3c1O[C@H]1[C@@H](N(CC(C)C)C(=O)C=Cc4ccccc4)CC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341
• InChI: InChI=1S/C35H42N2O5/c1-21(2)19-37(31(40)14-11-23-7-5-4-6-8-23)27-13-12-26-28-17-25-29(39)18-30(41-22(3)38)33-32(25)35(26,34(27)42-33)15-16-36(28)20-24-9-10-24/h4-8,11,14,18,21,24,26-28,34,39H,9-10,12-13,15-17,19-20H2,1-3H3/t26-,27-,28+,34-,35-/m0/s1
• InChIKey: HDMQQJHHIXEJAR-RAGANDHCSA-N
• XLogP: 5.33
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.73
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[2-methylpropyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

The IUPAC name of [(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[2-methylpropyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 70217859) is [(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[2-methylpropyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.

What is the SMILES notation for [(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[2-methylpropyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

The canonical SMILES for [(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[2-methylpropyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is CC(=O)Oc1cc(O)c2c3c1O[C@H]1[C@@H](N(CC(C)C)C(=O)C=Cc4ccccc4)CC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341.

What is the InChIKey of [(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[2-methylpropyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

The InChIKey is HDMQQJHHIXEJAR-RAGANDHCSA-N. The full InChI is InChI=1S/C35H42N2O5/c1-21(2)19-37(31(40)14-11-23-7-5-4-6-8-23)27-13-12-26-28-17-25-29(39)18-30(41-22(3)38)33-32(25)35(26,34(27)42-33)15-16-36(28)20-24-9-10-24/h4-8,11,14,18,21,24,26-28,34,39H,9-10,12-13,15-17,19-20H2,1-3H3/t26-,27-,28+,34-,35-/m0/s1.

What are the key properties of [(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[2-methylpropyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[2-methylpropyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate has a molecular weight of 570.73 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[2-methylpropyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is sourced from PubChem (CID 70217859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).