(5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl) (E)-3-phenylprop-2-enoate

C33H29NO6 — CID 131726618

About (5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl) (E)-3-phenylprop-2-enoate

(5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl) (E)-3-phenylprop-2-enoate (PubChem CID 131726618) has the molecular formula C33H29NO6 and a molecular weight of 535.60 g/mol. Its IUPAC name is (5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl) (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: (5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl) (E)-3-phenylprop-2-enoate
• PubChem CID: 131726618
• Molecular Formula: C33H29NO6
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.20
• IUPAC Name: (5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl) (E)-3-phenylprop-2-enoate
• SMILES: COc1cc2c(c3c1c(=O)c1c4ccccc4ccc1n3C)C(O)C(OC(=O)/C=C/c1ccccc1)C(C)(C)O2
• InChI: InChI=1S/C33H29NO6/c1-33(2)32(39-25(35)17-14-19-10-6-5-7-11-19)31(37)28-24(40-33)18-23(38-4)27-29(28)34(3)22-16-15-20-12-8-9-13-21(20)26(22)30(27)36/h5-18,31-32,37H,1-4H3/b17-14+
• InChIKey: FXIJABTYXIWULK-SAPNQHFASA-N
• XLogP: 5.68
• TPSA: 86.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl) (E)-3-phenylprop-2-enoate?

The IUPAC name of (5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl) (E)-3-phenylprop-2-enoate (CID 131726618) is (5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl) (E)-3-phenylprop-2-enoate.

What is the SMILES notation for (5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl) (E)-3-phenylprop-2-enoate?

The canonical SMILES for (5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl) (E)-3-phenylprop-2-enoate is COc1cc2c(c3c1c(=O)c1c4ccccc4ccc1n3C)C(O)C(OC(=O)/C=C/c1ccccc1)C(C)(C)O2.

What is the InChIKey of (5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl) (E)-3-phenylprop-2-enoate?

The InChIKey is FXIJABTYXIWULK-SAPNQHFASA-N. The full InChI is InChI=1S/C33H29NO6/c1-33(2)32(39-25(35)17-14-19-10-6-5-7-11-19)31(37)28-24(40-33)18-23(38-4)27-29(28)34(3)22-16-15-20-12-8-9-13-21(20)26(22)30(27)36/h5-18,31-32,37H,1-4H3/b17-14+.

What are the key properties of (5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl) (E)-3-phenylprop-2-enoate?

(5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl) (E)-3-phenylprop-2-enoate has a molecular weight of 535.60 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl) (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 131726618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).