[(4R,4aR,7S,7aR,12bS)-7-[5-cyclohexylpentanoyl(ethyl)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

C35H50N2O5 — CID 18393616

About [(4R,4aR,7S,7aR,12bS)-7-[5-cyclohexylpentanoyl(ethyl)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-[5-cyclohexylpentanoyl(ethyl)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 18393616) has the molecular formula C35H50N2O5 and a molecular weight of 578.79 g/mol. Its IUPAC name is [(4R,4aR,7S,7aR,12bS)-7-[5-cyclohexylpentanoyl(ethyl)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-[5-cyclohexylpentanoyl(ethyl)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: 18393616
• Molecular Formula: C35H50N2O5
• Molecular Weight: 578.79 g/mol
• Exact Mass: 578.37
• IUPAC Name: [(4R,4aR,7S,7aR,12bS)-7-[5-cyclohexylpentanoyl(ethyl)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: CCN(C(=O)CCCCC1CCCCC1)[C@H]1CC[C@H]2[C@H]3Cc4c(O)cc(OC(C)=O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
• InChI: InChI=1S/C35H50N2O5/c1-3-37(31(40)12-8-7-11-23-9-5-4-6-10-23)27-16-15-26-28-19-25-29(39)20-30(41-22(2)38)33-32(25)35(26,34(27)42-33)17-18-36(28)21-24-13-14-24/h20,23-24,26-28,34,39H,3-19,21H2,1-2H3/t26-,27-,28+,34-,35-/m0/s1
• InChIKey: UWFSQKMEZLILSP-RAGANDHCSA-N
• XLogP: 6.12
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.79
LogP ≤ 5	6.12
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-[5-cyclohexylpentanoyl(ethyl)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-[5-cyclohexylpentanoyl(ethyl)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 18393616) is [(4R,4aR,7S,7aR,12bS)-7-[5-cyclohexylpentanoyl(ethyl)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-[5-cyclohexylpentanoyl(ethyl)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-[5-cyclohexylpentanoyl(ethyl)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 CCN(C(=O)CCCCC1CCCCC1)[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-[5-cyclohexylpentanoyl(ethyl)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 UWFSQKMEZLILSP-RAGANDHCSA-N. The full InChI is InChI=1S/C35H50N2O5/c1-3-37(31(40)12-8-7-11-23-9-5-4-6-10-23)27-16-15-26-28-19-25-29(39)20-30(41-22(2)38)33-32(25)35(26,34(27)42-33)17-18-36(28)21-24-13-14-24/h20,23-24,26-28,34,39H,3-19,21H2,1-2H3/t26-,27-,28+,34-,35-/m0/s1.

What are the key properties of [(4R,4aR,7S,7aR,12bS)-7-[5-cyclohexylpentanoyl(ethyl)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-[5-cyclohexylpentanoyl(ethyl)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 578.79 g/mol, XLogP of 6.12, 10 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-[5-cyclohexylpentanoyl(ethyl)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 18393616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).