3-(5-chloro-10-formyloxy-6-hydroxy-10-phenyl-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-7-yl)propanoic acid

C29H26ClNO6 — CID 89256165

IUPAC3-(5-chloro-10-formyloxy-6-hydroxy-10-phenyl-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-7-yl)propanoic acid
SMILESO=COC1(c2ccccc2)c2cc(CCC(=O)O)c(O)c(Cl)c2Oc2c1cc1c3c2CCCN3CCC1
InChIInChI=1S/C29H26ClNO6/c30-24-26(35)18(10-11-23(33)34)15-22-28(24)37-27-20-9-5-13-31-12-4-6-17(25(20)31)14-21(27)29(22,36-16-32)19-7-2-1-3-8-19/h1-3,7-8,14-16,35H,4-6,9-13H2,(H,33,34)
InChIKeyVPCUUOCEWMMZLX-UHFFFAOYSA-N
MW519.98 g/mol
LogP5.33
Rot. Bonds6

About 3-(5-chloro-10-formyloxy-6-hydroxy-10-phenyl-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-7-yl)propanoic acid

3-(5-chloro-10-formyloxy-6-hydroxy-10-phenyl-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-7-yl)propanoic acid (PubChem CID 89256165) has the molecular formula C29H26ClNO6 and a molecular weight of 519.98 g/mol. Its IUPAC name is 3-(5-chloro-10-formyloxy-6-hydroxy-10-phenyl-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-7-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-10-formyloxy-6-hydroxy-10-phenyl-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-7-yl)propanoic acid
PubChem CID89256165
Molecular FormulaC29H26ClNO6
Molecular Weight519.98 g/mol
Exact Mass519.14
IUPAC Name3-(5-chloro-10-formyloxy-6-hydroxy-10-phenyl-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-7-yl)propanoic acid
SMILESO=COC1(c2ccccc2)c2cc(CCC(=O)O)c(O)c(Cl)c2Oc2c1cc1c3c2CCCN3CCC1
InChIInChI=1S/C29H26ClNO6/c30-24-26(35)18(10-11-23(33)34)15-22-28(24)37-27-20-9-5-13-31-12-4-6-17(25(20)31)14-21(27)29(22,36-16-32)19-7-2-1-3-8-19/h1-3,7-8,14-16,35H,4-6,9-13H2,(H,33,34)
InChIKeyVPCUUOCEWMMZLX-UHFFFAOYSA-N
XLogP5.33
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.98
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-10-formyloxy-6-hydroxy-10-phenyl-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-7-yl)propanoic acid?
The IUPAC name of 3-(5-chloro-10-formyloxy-6-hydroxy-10-phenyl-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-7-yl)propanoic acid (CID 89256165) is 3-(5-chloro-10-formyloxy-6-hydroxy-10-phenyl-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-7-yl)propanoic acid.
What is the SMILES notation for 3-(5-chloro-10-formyloxy-6-hydroxy-10-phenyl-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-7-yl)propanoic acid?
The canonical SMILES for 3-(5-chloro-10-formyloxy-6-hydroxy-10-phenyl-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-7-yl)propanoic acid is O=COC1(c2ccccc2)c2cc(CCC(=O)O)c(O)c(Cl)c2Oc2c1cc1c3c2CCCN3CCC1.
What is the InChIKey of 3-(5-chloro-10-formyloxy-6-hydroxy-10-phenyl-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-7-yl)propanoic acid?
The InChIKey is VPCUUOCEWMMZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClNO6/c30-24-26(35)18(10-11-23(33)34)15-22-28(24)37-27-20-9-5-13-31-12-4-6-17(25(20)31)14-21(27)29(22,36-16-32)19-7-2-1-3-8-19/h1-3,7-8,14-16,35H,4-6,9-13H2,(H,33,34).
What are the key properties of 3-(5-chloro-10-formyloxy-6-hydroxy-10-phenyl-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-7-yl)propanoic acid?
3-(5-chloro-10-formyloxy-6-hydroxy-10-phenyl-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-7-yl)propanoic acid has a molecular weight of 519.98 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-10-formyloxy-6-hydroxy-10-phenyl-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-7-yl)propanoic acid is sourced from PubChem (CID 89256165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).