N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-6-[3-methoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]hexanamide

C45H47NO12 — CID 56968192

About N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-6-[3-methoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]hexanamide

N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-6-[3-methoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]hexanamide (PubChem CID 56968192) has the molecular formula C45H47NO12 and a molecular weight of 793.87 g/mol. Its IUPAC name is N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-6-[3-methoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]hexanamide.

Molecular Properties

• Compound Name: N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-6-[3-methoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]hexanamide
• PubChem CID: 56968192
• Molecular Formula: C45H47NO12
• Molecular Weight: 793.87 g/mol
• Exact Mass: 793.31
• IUPAC Name: N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-6-[3-methoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]hexanamide
• SMILES: COc1cccc(C(=O)/C=C/c2ccc(OCCCCCC(=O)N[C@@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)cc2OC)c1
• InChI: InChI=1S/C45H47NO12/c1-50-29-11-9-10-27(18-29)34(47)16-14-26-13-15-30(21-35(26)51-2)55-17-8-6-7-12-40(48)46-43-32-23-37-36(57-25-58-37)22-31(32)41(42-33(43)24-56-45(42)49)28-19-38(52-3)44(54-5)39(20-28)53-4/h9-11,13-16,18-23,33,41-43H,6-8,12,17,24-25H2,1-5H3,(H,46,48)/b16-14+/t33-,41+,42-,43+/m0/s1
• InChIKey: XTQMYSCQKGFRIP-AWJKWRAXSA-N
• XLogP: 7.09
• TPSA: 146.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.87
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-6-[3-methoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]hexanamide?

The IUPAC name of N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-6-[3-methoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]hexanamide (CID 56968192) is N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-6-[3-methoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]hexanamide.

What is the SMILES notation for N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-6-[3-methoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]hexanamide?

The canonical SMILES for N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-6-[3-methoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]hexanamide is COc1cccc(C(=O)/C=C/c2ccc(OCCCCCC(=O)N[C@@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)cc2OC)c1.

What is the InChIKey of N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-6-[3-methoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]hexanamide?

The InChIKey is XTQMYSCQKGFRIP-AWJKWRAXSA-N. The full InChI is InChI=1S/C45H47NO12/c1-50-29-11-9-10-27(18-29)34(47)16-14-26-13-15-30(21-35(26)51-2)55-17-8-6-7-12-40(48)46-43-32-23-37-36(57-25-58-37)22-31(32)41(42-33(43)24-56-45(42)49)28-19-38(52-3)44(54-5)39(20-28)53-4/h9-11,13-16,18-23,33,41-43H,6-8,12,17,24-25H2,1-5H3,(H,46,48)/b16-14+/t33-,41+,42-,43+/m0/s1.

What are the key properties of N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-6-[3-methoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]hexanamide?

N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-6-[3-methoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]hexanamide has a molecular weight of 793.87 g/mol, XLogP of 7.09, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-6-[3-methoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]hexanamide is sourced from PubChem (CID 56968192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).