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

C38H50N2O5 — CID 18393608

About [(4R,4aR,7S,7aR,12bS)-7-[butyl(6-phenylhexanoyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-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)-7-[butyl(6-phenylhexanoyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 18393608) has the molecular formula C38H50N2O5 and a molecular weight of 614.83 g/mol. Its IUPAC name is [(4R,4aR,7S,7aR,12bS)-7-[butyl(6-phenylhexanoyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-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)-7-[butyl(6-phenylhexanoyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• PubChem CID: 18393608
• Molecular Formula: C38H50N2O5
• Molecular Weight: 614.83 g/mol
• Exact Mass: 614.37
• IUPAC Name: [(4R,4aR,7S,7aR,12bS)-7-[butyl(6-phenylhexanoyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• SMILES: CCCCN(C(=O)CCCCCc1ccccc1)[C@H]1CC[C@H]2[C@H]3Cc4c(O)cc(OC(C)=O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
• InChI: InChI=1S/C38H50N2O5/c1-3-4-20-40(34(43)14-10-6-9-13-26-11-7-5-8-12-26)30-18-17-29-31-22-28-32(42)23-33(44-25(2)41)36-35(28)38(29,37(30)45-36)19-21-39(31)24-27-15-16-27/h5,7-8,11-12,23,27,29-31,37,42H,3-4,6,9-10,13-22,24H2,1-2H3/t29-,30-,31+,37-,38-/m0/s1
• InChIKey: KZYDJMKLXRDXKN-LOIKPCJPSA-N
• XLogP: 6.57
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.83
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7S,7aR,12bS)-7-[butyl(6-phenylhexanoyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-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)-7-[butyl(6-phenylhexanoyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 18393608) is [(4R,4aR,7S,7aR,12bS)-7-[butyl(6-phenylhexanoyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-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)-7-[butyl(6-phenylhexanoyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-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)-7-[butyl(6-phenylhexanoyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is CCCCN(C(=O)CCCCCc1ccccc1)[C@H]1CC[C@H]2[C@H]3Cc4c(O)cc(OC(C)=O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.

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

The InChIKey is KZYDJMKLXRDXKN-LOIKPCJPSA-N. The full InChI is InChI=1S/C38H50N2O5/c1-3-4-20-40(34(43)14-10-6-9-13-26-11-7-5-8-12-26)30-18-17-29-31-22-28-32(42)23-33(44-25(2)41)36-35(28)38(29,37(30)45-36)19-21-39(31)24-27-15-16-27/h5,7-8,11-12,23,27,29-31,37,42H,3-4,6,9-10,13-22,24H2,1-2H3/t29-,30-,31+,37-,38-/m0/s1.

What are the key properties of [(4R,4aR,7S,7aR,12bS)-7-[butyl(6-phenylhexanoyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-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)-7-[butyl(6-phenylhexanoyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-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 614.83 g/mol, XLogP of 6.57, 13 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)-7-[butyl(6-phenylhexanoyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-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 18393608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).