ethyl (1S,6R,8S,9Z,20R)-16-[(4-methoxyphenyl)methyl]-20-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-17-oxo-3-oxa-5,16,18-triazatetracyclo[16.3.0.02,4.06,8]henicos-9-ene-6-carboxylate;molecular hydrogen

C44H55N5O7S — CID 143401207

About ethyl (1S,6R,8S,9Z,20R)-16-[(4-methoxyphenyl)methyl]-20-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-17-oxo-3-oxa-5,16,18-triazatetracyclo[16.3.0.02,4.06,8]henicos-9-ene-6-carboxylate;molecular hydrogen

ethyl (1S,6R,8S,9Z,20R)-16-[(4-methoxyphenyl)methyl]-20-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-17-oxo-3-oxa-5,16,18-triazatetracyclo[16.3.0.02,4.06,8]henicos-9-ene-6-carboxylate;molecular hydrogen (PubChem CID 143401207) has the molecular formula C44H55N5O7S and a molecular weight of 798.02 g/mol. Its IUPAC name is ethyl (1S,6R,8S,9Z,20R)-16-[(4-methoxyphenyl)methyl]-20-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-17-oxo-3-oxa-5,16,18-triazatetracyclo[16.3.0.02,4.06,8]henicos-9-ene-6-carboxylate;molecular hydrogen.

Molecular Properties

• Compound Name: ethyl (1S,6R,8S,9Z,20R)-16-[(4-methoxyphenyl)methyl]-20-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-17-oxo-3-oxa-5,16,18-triazatetracyclo[16.3.0.02,4.06,8]henicos-9-ene-6-carboxylate;molecular hydrogen
• PubChem CID: 143401207
• Molecular Formula: C44H55N5O7S
• Molecular Weight: 798.02 g/mol
• Exact Mass: 797.38
• IUPAC Name: ethyl (1S,6R,8S,9Z,20R)-16-[(4-methoxyphenyl)methyl]-20-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-17-oxo-3-oxa-5,16,18-triazatetracyclo[16.3.0.02,4.06,8]henicos-9-ene-6-carboxylate;molecular hydrogen
• SMILES: CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCCN(Cc1ccc(OC)cc1)C(=O)N1C[C@H](Oc3cc(-c4nc(C(C)C)cs4)nc4cc(OC)ccc34)C[C@H]1C1OC1N2.[H][H]
• InChI: InChI=1S/C44H53N5O7S.H2/c1-6-54-42(50)44-23-29(44)12-10-8-7-9-11-19-48(24-28-13-15-30(52-4)16-14-28)43(51)49-25-32(21-37(49)39-40(47-44)56-39)55-38-22-35(41-46-36(26-57-41)27(2)3)45-34-20-31(53-5)17-18-33(34)38;/h10,12-18,20,22,26-27,29,32,37,39-40,47H,6-9,11,19,21,23-25H2,1-5H3;1H/b12-10-;/t29-,32-,37+,39?,40?,44-;/m1./s1
• InChIKey: VOIWZQIULIDWHV-NMXHDECUSA-N
• XLogP: 7.96
• TPSA: 127.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.02
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6R,8S,9Z,20R)-16-[(4-methoxyphenyl)methyl]-20-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-17-oxo-3-oxa-5,16,18-triazatetracyclo[16.3.0.02,4.06,8]henicos-9-ene-6-carboxylate;molecular hydrogen?

The IUPAC name of ethyl (1S,6R,8S,9Z,20R)-16-[(4-methoxyphenyl)methyl]-20-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-17-oxo-3-oxa-5,16,18-triazatetracyclo[16.3.0.02,4.06,8]henicos-9-ene-6-carboxylate;molecular hydrogen (CID 143401207) is ethyl (1S,6R,8S,9Z,20R)-16-[(4-methoxyphenyl)methyl]-20-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-17-oxo-3-oxa-5,16,18-triazatetracyclo[16.3.0.02,4.06,8]henicos-9-ene-6-carboxylate;molecular hydrogen.

What is the SMILES notation for ethyl (1S,6R,8S,9Z,20R)-16-[(4-methoxyphenyl)methyl]-20-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-17-oxo-3-oxa-5,16,18-triazatetracyclo[16.3.0.02,4.06,8]henicos-9-ene-6-carboxylate;molecular hydrogen?

The canonical SMILES for ethyl (1S,6R,8S,9Z,20R)-16-[(4-methoxyphenyl)methyl]-20-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-17-oxo-3-oxa-5,16,18-triazatetracyclo[16.3.0.02,4.06,8]henicos-9-ene-6-carboxylate;molecular hydrogen is CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCCN(Cc1ccc(OC)cc1)C(=O)N1C[C@H](Oc3cc(-c4nc(C(C)C)cs4)nc4cc(OC)ccc34)C[C@H]1C1OC1N2.[H][H].

What is the InChIKey of ethyl (1S,6R,8S,9Z,20R)-16-[(4-methoxyphenyl)methyl]-20-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-17-oxo-3-oxa-5,16,18-triazatetracyclo[16.3.0.02,4.06,8]henicos-9-ene-6-carboxylate;molecular hydrogen?

The InChIKey is VOIWZQIULIDWHV-NMXHDECUSA-N. The full InChI is InChI=1S/C44H53N5O7S.H2/c1-6-54-42(50)44-23-29(44)12-10-8-7-9-11-19-48(24-28-13-15-30(52-4)16-14-28)43(51)49-25-32(21-37(49)39-40(47-44)56-39)55-38-22-35(41-46-36(26-57-41)27(2)3)45-34-20-31(53-5)17-18-33(34)38;/h10,12-18,20,22,26-27,29,32,37,39-40,47H,6-9,11,19,21,23-25H2,1-5H3;1H/b12-10-;/t29-,32-,37+,39?,40?,44-;/m1./s1.

What are the key properties of ethyl (1S,6R,8S,9Z,20R)-16-[(4-methoxyphenyl)methyl]-20-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-17-oxo-3-oxa-5,16,18-triazatetracyclo[16.3.0.02,4.06,8]henicos-9-ene-6-carboxylate;molecular hydrogen?

ethyl (1S,6R,8S,9Z,20R)-16-[(4-methoxyphenyl)methyl]-20-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-17-oxo-3-oxa-5,16,18-triazatetracyclo[16.3.0.02,4.06,8]henicos-9-ene-6-carboxylate;molecular hydrogen has a molecular weight of 798.02 g/mol, XLogP of 7.96, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,6R,8S,9Z,20R)-16-[(4-methoxyphenyl)methyl]-20-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-17-oxo-3-oxa-5,16,18-triazatetracyclo[16.3.0.02,4.06,8]henicos-9-ene-6-carboxylate;molecular hydrogen is sourced from PubChem (CID 143401207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).