methyl (3R,5S,8S,16E)-8-cyclohexyl-14,14-dimethyl-7-oxo-2-oxa-11-thia-6,9,24,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxylate

C32H38N4O4S — CID 135926322

About methyl (3R,5S,8S,16E)-8-cyclohexyl-14,14-dimethyl-7-oxo-2-oxa-11-thia-6,9,24,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxylate

methyl (3R,5S,8S,16E)-8-cyclohexyl-14,14-dimethyl-7-oxo-2-oxa-11-thia-6,9,24,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxylate (PubChem CID 135926322) has the molecular formula C32H38N4O4S and a molecular weight of 574.75 g/mol. Its IUPAC name is methyl (3R,5S,8S,16E)-8-cyclohexyl-14,14-dimethyl-7-oxo-2-oxa-11-thia-6,9,24,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,5S,8S,16E)-8-cyclohexyl-14,14-dimethyl-7-oxo-2-oxa-11-thia-6,9,24,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxylate
• PubChem CID: 135926322
• Molecular Formula: C32H38N4O4S
• Molecular Weight: 574.75 g/mol
• Exact Mass: 574.26
• IUPAC Name: methyl (3R,5S,8S,16E)-8-cyclohexyl-14,14-dimethyl-7-oxo-2-oxa-11-thia-6,9,24,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)Nc1nc(cs1)C(C)(C)C/C=C\c1ccc3ccnc(c3c1)O2
• InChI: InChI=1S/C32H38N4O4S/c1-32(2)14-7-8-20-11-12-21-13-15-33-28(24(21)16-20)40-23-17-25(30(38)39-3)36(18-23)29(37)27(22-9-5-4-6-10-22)35-31-34-26(32)19-41-31/h7-8,11-13,15-16,19,22-23,25,27H,4-6,9-10,14,17-18H2,1-3H3,(H,34,35)/b8-7-/t23-,25+,27+/m1/s1
• InChIKey: KYLOSHIEPJTRHH-WPCQKXKFSA-N
• XLogP: 5.97
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.75
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S,8S,16E)-8-cyclohexyl-14,14-dimethyl-7-oxo-2-oxa-11-thia-6,9,24,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxylate?

The IUPAC name of methyl (3R,5S,8S,16E)-8-cyclohexyl-14,14-dimethyl-7-oxo-2-oxa-11-thia-6,9,24,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxylate (CID 135926322) is methyl (3R,5S,8S,16E)-8-cyclohexyl-14,14-dimethyl-7-oxo-2-oxa-11-thia-6,9,24,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxylate.

What is the SMILES notation for methyl (3R,5S,8S,16E)-8-cyclohexyl-14,14-dimethyl-7-oxo-2-oxa-11-thia-6,9,24,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxylate?

The canonical SMILES for methyl (3R,5S,8S,16E)-8-cyclohexyl-14,14-dimethyl-7-oxo-2-oxa-11-thia-6,9,24,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxylate is COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)Nc1nc(cs1)C(C)(C)C/C=C\c1ccc3ccnc(c3c1)O2.

What is the InChIKey of methyl (3R,5S,8S,16E)-8-cyclohexyl-14,14-dimethyl-7-oxo-2-oxa-11-thia-6,9,24,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxylate?

The InChIKey is KYLOSHIEPJTRHH-WPCQKXKFSA-N. The full InChI is InChI=1S/C32H38N4O4S/c1-32(2)14-7-8-20-11-12-21-13-15-33-28(24(21)16-20)40-23-17-25(30(38)39-3)36(18-23)29(37)27(22-9-5-4-6-10-22)35-31-34-26(32)19-41-31/h7-8,11-13,15-16,19,22-23,25,27H,4-6,9-10,14,17-18H2,1-3H3,(H,34,35)/b8-7-/t23-,25+,27+/m1/s1.

What are the key properties of methyl (3R,5S,8S,16E)-8-cyclohexyl-14,14-dimethyl-7-oxo-2-oxa-11-thia-6,9,24,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxylate?

methyl (3R,5S,8S,16E)-8-cyclohexyl-14,14-dimethyl-7-oxo-2-oxa-11-thia-6,9,24,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxylate has a molecular weight of 574.75 g/mol, XLogP of 5.97, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,5S,8S,16E)-8-cyclohexyl-14,14-dimethyl-7-oxo-2-oxa-11-thia-6,9,24,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxylate is sourced from PubChem (CID 135926322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).