(E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]octadec-9-enamide

C38H58N2O4 — CID 14845817

About (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]octadec-9-enamide

(E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]octadec-9-enamide (PubChem CID 14845817) has the molecular formula C38H58N2O4 and a molecular weight of 606.89 g/mol. Its IUPAC name is (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]octadec-9-enamide.

Molecular Properties

• Compound Name: (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]octadec-9-enamide
• PubChem CID: 14845817
• Molecular Formula: C38H58N2O4
• Molecular Weight: 606.89 g/mol
• Exact Mass: 606.44
• IUPAC Name: (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]octadec-9-enamide
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
• InChI: InChI=1S/C38H58N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-33(42)39-30-22-23-38(43)32-26-29-20-21-31(41)35-34(29)37(38,36(30)44-35)24-25-40(32)27-28-18-19-28/h9-10,20-21,28,30,32,36,41,43H,2-8,11-19,22-27H2,1H3,(H,39,42)/b10-9+/t30-,32+,36-,37-,38+/m0/s1
• InChIKey: OTCSJLJCIKPFHU-KGJXWXEFSA-N
• XLogP: 7.48
• TPSA: 82.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.89
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]octadec-9-enamide?

The IUPAC name of (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]octadec-9-enamide (CID 14845817) is (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]octadec-9-enamide.

What is the SMILES notation for (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]octadec-9-enamide?

The canonical SMILES for (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]octadec-9-enamide is CCCCCCCC/C=C/CCCCCCCC(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.

What is the InChIKey of (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]octadec-9-enamide?

The InChIKey is OTCSJLJCIKPFHU-KGJXWXEFSA-N. The full InChI is InChI=1S/C38H58N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-33(42)39-30-22-23-38(43)32-26-29-20-21-31(41)35-34(29)37(38,36(30)44-35)24-25-40(32)27-28-18-19-28/h9-10,20-21,28,30,32,36,41,43H,2-8,11-19,22-27H2,1H3,(H,39,42)/b10-9+/t30-,32+,36-,37-,38+/m0/s1.

What are the key properties of (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]octadec-9-enamide?

(E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]octadec-9-enamide has a molecular weight of 606.89 g/mol, XLogP of 7.48, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]octadec-9-enamide is sourced from PubChem (CID 14845817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).