[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[(4-methylthiadiazole-5-carbonyl)amino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

C32H41N5O9S — CID 15966671

About [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[(4-methylthiadiazole-5-carbonyl)amino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[(4-methylthiadiazole-5-carbonyl)amino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 15966671) has the molecular formula C32H41N5O9S and a molecular weight of 671.77 g/mol. Its IUPAC name is [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[(4-methylthiadiazole-5-carbonyl)amino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[(4-methylthiadiazole-5-carbonyl)amino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 15966671
• Molecular Formula: C32H41N5O9S
• Molecular Weight: 671.77 g/mol
• Exact Mass: 671.26
• IUPAC Name: [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[(4-methylthiadiazole-5-carbonyl)amino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• SMILES: CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NC(=O)c3snnc3C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H]1OC(N)=O)C2=O
• InChI: InChI=1S/C32H41N5O9S/c1-15-11-20-25(35-31(42)29-19(5)36-37-47-29)22(38)14-21(27(20)40)34-30(41)16(2)9-8-10-23(44-6)28(46-32(33)43)18(4)13-17(3)26(39)24(12-15)45-7/h8-10,13-15,17,23-24,26,28,39H,11-12H2,1-7H3,(H2,33,43)(H,34,41)(H,35,42)/b10-8-,16-9+,18-13+/t15-,17+,23+,24+,26-,28-/m1/s1
• InChIKey: VJNCIUIPUKOTQL-VRDUYUEKSA-N
• XLogP: 2.35
• TPSA: 209.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.77
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[(4-methylthiadiazole-5-carbonyl)amino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The IUPAC name of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[(4-methylthiadiazole-5-carbonyl)amino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 15966671) is [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[(4-methylthiadiazole-5-carbonyl)amino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

What is the SMILES notation for [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[(4-methylthiadiazole-5-carbonyl)amino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The canonical SMILES for [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[(4-methylthiadiazole-5-carbonyl)amino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NC(=O)c3snnc3C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H]1OC(N)=O)C2=O.

What is the InChIKey of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[(4-methylthiadiazole-5-carbonyl)amino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The InChIKey is VJNCIUIPUKOTQL-VRDUYUEKSA-N. The full InChI is InChI=1S/C32H41N5O9S/c1-15-11-20-25(35-31(42)29-19(5)36-37-47-29)22(38)14-21(27(20)40)34-30(41)16(2)9-8-10-23(44-6)28(46-32(33)43)18(4)13-17(3)26(39)24(12-15)45-7/h8-10,13-15,17,23-24,26,28,39H,11-12H2,1-7H3,(H2,33,43)(H,34,41)(H,35,42)/b10-8-,16-9+,18-13+/t15-,17+,23+,24+,26-,28-/m1/s1.

What are the key properties of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[(4-methylthiadiazole-5-carbonyl)amino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[(4-methylthiadiazole-5-carbonyl)amino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate has a molecular weight of 671.77 g/mol, XLogP of 2.35, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[(4-methylthiadiazole-5-carbonyl)amino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is sourced from PubChem (CID 15966671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).