[(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] (E)-3-(4-nitrophenyl)prop-2-enoate

C33H28N2O8 — CID 44590899

About [(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] (E)-3-(4-nitrophenyl)prop-2-enoate

[(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 44590899) has the molecular formula C33H28N2O8 and a molecular weight of 580.59 g/mol. Its IUPAC name is [(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
• PubChem CID: 44590899
• Molecular Formula: C33H28N2O8
• Molecular Weight: 580.59 g/mol
• Exact Mass: 580.18
• IUPAC Name: [(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
• SMILES: COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](O)[C@@H](OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(C)(C)O2
• InChI: InChI=1S/C33H28N2O8/c1-33(2)32(42-26(36)14-11-18-9-12-21(13-10-18)35(39)40)31(38)28-25(43-33)17-24(41-4)27-29(28)34(3)23-16-20-8-6-5-7-19(20)15-22(23)30(27)37/h5-17,31-32,38H,1-4H3/b14-11+/t31-,32-/m1/s1
• InChIKey: CNIXOBXBXVGLHK-LOCOZNLXSA-N
• XLogP: 5.59
• TPSA: 130.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.59
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The IUPAC name of [(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 44590899) is [(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] (E)-3-(4-nitrophenyl)prop-2-enoate.

What is the SMILES notation for [(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The canonical SMILES for [(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] (E)-3-(4-nitrophenyl)prop-2-enoate is COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](O)[C@@H](OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(C)(C)O2.

What is the InChIKey of [(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The InChIKey is CNIXOBXBXVGLHK-LOCOZNLXSA-N. The full InChI is InChI=1S/C33H28N2O8/c1-33(2)32(42-26(36)14-11-18-9-12-21(13-10-18)35(39)40)31(38)28-25(43-33)17-24(41-4)27-29(28)34(3)23-16-20-8-6-5-7-19(20)15-22(23)30(27)37/h5-17,31-32,38H,1-4H3/b14-11+/t31-,32-/m1/s1.

What are the key properties of [(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?

[(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 580.59 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 44590899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).