methyl 7-chloro-14-[[(1S,2R)-2-[(Z,1R)-1-hydroxy-3-[(1S,2S,3R)-2-methyl-3-pyrimidin-2-ylsulfonylcyclohexyl]prop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylate

C38H46ClN3O6S — CID 166674226

About methyl 7-chloro-14-[[(1S,2R)-2-[(Z,1R)-1-hydroxy-3-[(1S,2S,3R)-2-methyl-3-pyrimidin-2-ylsulfonylcyclohexyl]prop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylate

methyl 7-chloro-14-[[(1S,2R)-2-[(Z,1R)-1-hydroxy-3-[(1S,2S,3R)-2-methyl-3-pyrimidin-2-ylsulfonylcyclohexyl]prop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylate (PubChem CID 166674226) has the molecular formula C38H46ClN3O6S and a molecular weight of 708.32 g/mol. Its IUPAC name is methyl 7-chloro-14-[[(1S,2R)-2-[(Z,1R)-1-hydroxy-3-[(1S,2S,3R)-2-methyl-3-pyrimidin-2-ylsulfonylcyclohexyl]prop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylate.

Molecular Properties

• Compound Name: methyl 7-chloro-14-[[(1S,2R)-2-[(Z,1R)-1-hydroxy-3-[(1S,2S,3R)-2-methyl-3-pyrimidin-2-ylsulfonylcyclohexyl]prop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylate
• PubChem CID: 166674226
• Molecular Formula: C38H46ClN3O6S
• Molecular Weight: 708.32 g/mol
• Exact Mass: 707.28
• IUPAC Name: methyl 7-chloro-14-[[(1S,2R)-2-[(Z,1R)-1-hydroxy-3-[(1S,2S,3R)-2-methyl-3-pyrimidin-2-ylsulfonylcyclohexyl]prop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)N(C[C@H]1CC[C@H]1[C@H](O)/C=C\[C@@H]1CCC[C@@H](S(=O)(=O)c3ncccn3)[C@H]1C)CCCCc1cc(Cl)ccc1CO2
• InChI: InChI=1S/C38H46ClN3O6S/c1-25-26(8-5-9-36(25)49(45,46)38-40-18-6-19-41-38)12-16-34(43)32-15-11-29(32)23-42-20-4-3-7-27-21-31(39)14-10-30(27)24-48-35-17-13-28(22-33(35)42)37(44)47-2/h6,10,12-14,16-19,21-22,25-26,29,32,34,36,43H,3-5,7-9,11,15,20,23-24H2,1-2H3/b16-12-/t25-,26-,29+,32+,34+,36+/m0/s1
• InChIKey: ABKPUEYDNDXMEL-ZMXKTQDDSA-N
• XLogP: 6.86
• TPSA: 118.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.32
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-14-[[(1S,2R)-2-[(Z,1R)-1-hydroxy-3-[(1S,2S,3R)-2-methyl-3-pyrimidin-2-ylsulfonylcyclohexyl]prop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylate?

The IUPAC name of methyl 7-chloro-14-[[(1S,2R)-2-[(Z,1R)-1-hydroxy-3-[(1S,2S,3R)-2-methyl-3-pyrimidin-2-ylsulfonylcyclohexyl]prop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylate (CID 166674226) is methyl 7-chloro-14-[[(1S,2R)-2-[(Z,1R)-1-hydroxy-3-[(1S,2S,3R)-2-methyl-3-pyrimidin-2-ylsulfonylcyclohexyl]prop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylate.

What is the SMILES notation for methyl 7-chloro-14-[[(1S,2R)-2-[(Z,1R)-1-hydroxy-3-[(1S,2S,3R)-2-methyl-3-pyrimidin-2-ylsulfonylcyclohexyl]prop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylate?

The canonical SMILES for methyl 7-chloro-14-[[(1S,2R)-2-[(Z,1R)-1-hydroxy-3-[(1S,2S,3R)-2-methyl-3-pyrimidin-2-ylsulfonylcyclohexyl]prop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylate is COC(=O)c1ccc2c(c1)N(C[C@H]1CC[C@H]1[C@H](O)/C=C\[C@@H]1CCC[C@@H](S(=O)(=O)c3ncccn3)[C@H]1C)CCCCc1cc(Cl)ccc1CO2.

What is the InChIKey of methyl 7-chloro-14-[[(1S,2R)-2-[(Z,1R)-1-hydroxy-3-[(1S,2S,3R)-2-methyl-3-pyrimidin-2-ylsulfonylcyclohexyl]prop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylate?

The InChIKey is ABKPUEYDNDXMEL-ZMXKTQDDSA-N. The full InChI is InChI=1S/C38H46ClN3O6S/c1-25-26(8-5-9-36(25)49(45,46)38-40-18-6-19-41-38)12-16-34(43)32-15-11-29(32)23-42-20-4-3-7-27-21-31(39)14-10-30(27)24-48-35-17-13-28(22-33(35)42)37(44)47-2/h6,10,12-14,16-19,21-22,25-26,29,32,34,36,43H,3-5,7-9,11,15,20,23-24H2,1-2H3/b16-12-/t25-,26-,29+,32+,34+,36+/m0/s1.

What are the key properties of methyl 7-chloro-14-[[(1S,2R)-2-[(Z,1R)-1-hydroxy-3-[(1S,2S,3R)-2-methyl-3-pyrimidin-2-ylsulfonylcyclohexyl]prop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylate?

methyl 7-chloro-14-[[(1S,2R)-2-[(Z,1R)-1-hydroxy-3-[(1S,2S,3R)-2-methyl-3-pyrimidin-2-ylsulfonylcyclohexyl]prop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylate has a molecular weight of 708.32 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-chloro-14-[[(1S,2R)-2-[(Z,1R)-1-hydroxy-3-[(1S,2S,3R)-2-methyl-3-pyrimidin-2-ylsulfonylcyclohexyl]prop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylate is sourced from PubChem (CID 166674226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).