[(5S,6S)-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] 3-(4-chlorophenyl)prop-2-enoate

C33H28ClNO6 — CID 69362364

About [(5S,6S)-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] 3-(4-chlorophenyl)prop-2-enoate

[(5S,6S)-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] 3-(4-chlorophenyl)prop-2-enoate (PubChem CID 69362364) has the molecular formula C33H28ClNO6 and a molecular weight of 570.04 g/mol. Its IUPAC name is [(5S,6S)-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] 3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(5S,6S)-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] 3-(4-chlorophenyl)prop-2-enoate
• PubChem CID: 69362364
• Molecular Formula: C33H28ClNO6
• Molecular Weight: 570.04 g/mol
• Exact Mass: 569.16
• IUPAC Name: [(5S,6S)-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] 3-(4-chlorophenyl)prop-2-enoate
• SMILES: COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@H](O)[C@H](OC(=O)C=Cc1ccc(Cl)cc1)C(C)(C)O2
• InChI: InChI=1S/C33H28ClNO6/c1-33(2)32(40-26(36)14-11-18-9-12-21(34)13-10-18)31(38)28-25(41-33)17-24(39-4)27-29(28)35(3)23-16-20-8-6-5-7-19(20)15-22(23)30(27)37/h5-17,31-32,38H,1-4H3/t31-,32-/m0/s1
• InChIKey: TVEYQJKOTANXQF-ACHIHNKUSA-N
• XLogP: 6.34
• TPSA: 86.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.04
LogP ≤ 5	6.34
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'}

Frequently Asked Questions

What is the IUPAC name of [(5S,6S)-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] 3-(4-chlorophenyl)prop-2-enoate?

The IUPAC name of [(5S,6S)-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] 3-(4-chlorophenyl)prop-2-enoate (CID 69362364) is [(5S,6S)-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] 3-(4-chlorophenyl)prop-2-enoate.

What is the SMILES notation for [(5S,6S)-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] 3-(4-chlorophenyl)prop-2-enoate?

The canonical SMILES for [(5S,6S)-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] 3-(4-chlorophenyl)prop-2-enoate is COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@H](O)[C@H](OC(=O)C=Cc1ccc(Cl)cc1)C(C)(C)O2.

What is the InChIKey of [(5S,6S)-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] 3-(4-chlorophenyl)prop-2-enoate?

The InChIKey is TVEYQJKOTANXQF-ACHIHNKUSA-N. The full InChI is InChI=1S/C33H28ClNO6/c1-33(2)32(40-26(36)14-11-18-9-12-21(34)13-10-18)31(38)28-25(41-33)17-24(39-4)27-29(28)35(3)23-16-20-8-6-5-7-19(20)15-22(23)30(27)37/h5-17,31-32,38H,1-4H3/t31-,32-/m0/s1.

What are the key properties of [(5S,6S)-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] 3-(4-chlorophenyl)prop-2-enoate?

[(5S,6S)-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] 3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 570.04 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,6S)-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] 3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 69362364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).