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

C32H45ClN2O9S — CID 71516376

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

[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-21-(3-chloropropylsulfanyl)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 71516376) has the molecular formula C32H45ClN2O9S and a molecular weight of 669.24 g/mol. Its IUPAC name is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-21-(3-chloropropylsulfanyl)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-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,9S,10E,12S,13R,14S,16R)-21-(3-chloropropylsulfanyl)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 71516376
• Molecular Formula: C32H45ClN2O9S
• Molecular Weight: 669.24 g/mol
• Exact Mass: 668.25
• IUPAC Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-21-(3-chloropropylsulfanyl)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• SMILES: COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=C(SCCCCl)C1=O)C2=O
• InChI: InChI=1S/C32H45ClN2O9S/c1-17-14-21-26(37)24(30(45-13-9-12-33)27(38)29(21)43-7)35-31(39)18(2)10-8-11-22(41-5)28(44-32(34)40)20(4)16-19(3)25(36)23(15-17)42-6/h8,10-11,16-17,19,22-23,25,28,36H,9,12-15H2,1-7H3,(H2,34,40)(H,35,39)/b11-8-,18-10+,20-16+/t17-,19+,22+,23+,25-,28+/m1/s1
• InChIKey: NYCGZUWYSPGHMF-JNRVXSCBSA-N
• XLogP: 4.10
• TPSA: 163.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.24
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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,9S,10E,12S,13R,14S,16R)-21-(3-chloropropylsulfanyl)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-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,9S,10E,12S,13R,14S,16R)-21-(3-chloropropylsulfanyl)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 71516376) is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-21-(3-chloropropylsulfanyl)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-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,9S,10E,12S,13R,14S,16R)-21-(3-chloropropylsulfanyl)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-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,9S,10E,12S,13R,14S,16R)-21-(3-chloropropylsulfanyl)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=C(SCCCCl)C1=O)C2=O.

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

The InChIKey is NYCGZUWYSPGHMF-JNRVXSCBSA-N. The full InChI is InChI=1S/C32H45ClN2O9S/c1-17-14-21-26(37)24(30(45-13-9-12-33)27(38)29(21)43-7)35-31(39)18(2)10-8-11-22(41-5)28(44-32(34)40)20(4)16-19(3)25(36)23(15-17)42-6/h8,10-11,16-17,19,22-23,25,28,36H,9,12-15H2,1-7H3,(H2,34,40)(H,35,39)/b11-8-,18-10+,20-16+/t17-,19+,22+,23+,25-,28+/m1/s1.

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

[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-21-(3-chloropropylsulfanyl)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-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 669.24 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-21-(3-chloropropylsulfanyl)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-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 71516376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).