[3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (Z)-octadec-9-enoate

C38H55NO5 — CID 139557201

About [3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (Z)-octadec-9-enoate

[3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (Z)-octadec-9-enoate (PubChem CID 139557201) has the molecular formula C38H55NO5 and a molecular weight of 605.86 g/mol. Its IUPAC name is [3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (Z)-octadec-9-enoate
• PubChem CID: 139557201
• Molecular Formula: C38H55NO5
• Molecular Weight: 605.86 g/mol
• Exact Mass: 605.41
• IUPAC Name: [3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c3c1OC1C(=O)CCC4(O)C(C2)N(CC2CC2)CCC314
• InChI: InChI=1S/C38H55NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-33(41)43-31-21-20-29-26-32-38(42)23-22-30(40)36-37(38,34(29)35(31)44-36)24-25-39(32)27-28-18-19-28/h9-10,20-21,28,32,36,42H,2-8,11-19,22-27H2,1H3/b10-9-
• InChIKey: UOTVZKZSVMPFLO-KTKRTIGZSA-N
• XLogP: 7.76
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.86
LogP ≤ 5	7.76
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (Z)-octadec-9-enoate?

The IUPAC name of [3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (Z)-octadec-9-enoate (CID 139557201) is [3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (Z)-octadec-9-enoate.

What is the SMILES notation for [3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (Z)-octadec-9-enoate?

The canonical SMILES for [3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c3c1OC1C(=O)CCC4(O)C(C2)N(CC2CC2)CCC314.

What is the InChIKey of [3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (Z)-octadec-9-enoate?

The InChIKey is UOTVZKZSVMPFLO-KTKRTIGZSA-N. The full InChI is InChI=1S/C38H55NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-33(41)43-31-21-20-29-26-32-38(42)23-22-30(40)36-37(38,34(29)35(31)44-36)24-25-39(32)27-28-18-19-28/h9-10,20-21,28,32,36,42H,2-8,11-19,22-27H2,1H3/b10-9-.

What are the key properties of [3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (Z)-octadec-9-enoate?

[3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (Z)-octadec-9-enoate has a molecular weight of 605.86 g/mol, XLogP of 7.76, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 139557201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).