methyl 2-[(9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-8-methylsulfonyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate

C36H38N4O10S — CID 147094075

About methyl 2-[(9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-8-methylsulfonyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate

methyl 2-[(9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-8-methylsulfonyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate (PubChem CID 147094075) has the molecular formula C36H38N4O10S and a molecular weight of 718.78 g/mol. Its IUPAC name is methyl 2-[(9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-8-methylsulfonyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-8-methylsulfonyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate
• PubChem CID: 147094075
• Molecular Formula: C36H38N4O10S
• Molecular Weight: 718.78 g/mol
• Exact Mass: 718.23
• IUPAC Name: methyl 2-[(9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-8-methylsulfonyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate
• SMILES: COC(=O)c1coc(-c2nc3oc2C24c5cc(ccc5O[C@@H]2N(S(C)(=O)=O)c2ccccc24)CC(CC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)C)n1
• InChI: InChI=1S/C36H38N4O10S/c1-17(2)27-33-39-28(32-37-23(16-48-32)34(44)47-5)30(50-33)36-21-9-7-8-10-24(21)40(51(6,45)46)35(36)49-26-12-11-19(14-22(26)36)13-20(31(43)38-27)15-25(41)29(42)18(3)4/h7-12,14,16-18,20,27,29,35,42H,13,15H2,1-6H3,(H,38,43)/t20?,27-,29-,35-,36?/m0/s1
• InChIKey: BJJOAGVWVYYRCW-UNCPRQNRSA-N
• XLogP: 3.91
• TPSA: 191.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.78
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-8-methylsulfonyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate?

The IUPAC name of methyl 2-[(9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-8-methylsulfonyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate (CID 147094075) is methyl 2-[(9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-8-methylsulfonyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate.

What is the SMILES notation for methyl 2-[(9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-8-methylsulfonyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate?

The canonical SMILES for methyl 2-[(9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-8-methylsulfonyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(-c2nc3oc2C24c5cc(ccc5O[C@@H]2N(S(C)(=O)=O)c2ccccc24)CC(CC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)C)n1.

What is the InChIKey of methyl 2-[(9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-8-methylsulfonyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate?

The InChIKey is BJJOAGVWVYYRCW-UNCPRQNRSA-N. The full InChI is InChI=1S/C36H38N4O10S/c1-17(2)27-33-39-28(32-37-23(16-48-32)34(44)47-5)30(50-33)36-21-9-7-8-10-24(21)40(51(6,45)46)35(36)49-26-12-11-19(14-22(26)36)13-20(31(43)38-27)15-25(41)29(42)18(3)4/h7-12,14,16-18,20,27,29,35,42H,13,15H2,1-6H3,(H,38,43)/t20?,27-,29-,35-,36?/m0/s1.

What are the key properties of methyl 2-[(9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-8-methylsulfonyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate?

methyl 2-[(9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-8-methylsulfonyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate has a molecular weight of 718.78 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-8-methylsulfonyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 147094075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).