[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(2-pyrrolidin-1-ylethylamino)-20-sulfooxy-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

C34H54N4O11S — CID 11851851

About [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(2-pyrrolidin-1-ylethylamino)-20-sulfooxy-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)-13,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(2-pyrrolidin-1-ylethylamino)-20-sulfooxy-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 11851851) has the molecular formula C34H54N4O11S and a molecular weight of 726.89 g/mol. Its IUPAC name is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(2-pyrrolidin-1-ylethylamino)-20-sulfooxy-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)-13,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(2-pyrrolidin-1-ylethylamino)-20-sulfooxy-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 11851851
• Molecular Formula: C34H54N4O11S
• Molecular Weight: 726.89 g/mol
• Exact Mass: 726.35
• IUPAC Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(2-pyrrolidin-1-ylethylamino)-20-sulfooxy-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(OS(=O)(=O)O)C(NCCN3CCCC3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2O
• InChI: InChI=1S/C34H54N4O11S/c1-20-16-24-29(36-12-15-38-13-7-8-14-38)27(49-50(43,44)45)19-25(31(24)40)37-33(41)21(2)10-9-11-26(46-5)32(48-34(35)42)23(4)18-22(3)30(39)28(17-20)47-6/h9-11,18-20,22,26-28,30-32,36,39-40H,7-8,12-17H2,1-6H3,(H2,35,42)(H,37,41)(H,43,44,45)/b11-9-,21-10+,23-18+/t20-,22+,26+,27?,28+,30-,31?,32+/m1/s1
• InChIKey: WXIHSEQOCCVEBJ-BIZIXENXSA-N
• XLogP: 1.86
• TPSA: 219.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.89
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(2-pyrrolidin-1-ylethylamino)-20-sulfooxy-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)-13,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(2-pyrrolidin-1-ylethylamino)-20-sulfooxy-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 11851851) is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(2-pyrrolidin-1-ylethylamino)-20-sulfooxy-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)-13,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(2-pyrrolidin-1-ylethylamino)-20-sulfooxy-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)-13,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(2-pyrrolidin-1-ylethylamino)-20-sulfooxy-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(OS(=O)(=O)O)C(NCCN3CCCC3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2O.

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

The InChIKey is WXIHSEQOCCVEBJ-BIZIXENXSA-N. The full InChI is InChI=1S/C34H54N4O11S/c1-20-16-24-29(36-12-15-38-13-7-8-14-38)27(49-50(43,44)45)19-25(31(24)40)37-33(41)21(2)10-9-11-26(46-5)32(48-34(35)42)23(4)18-22(3)30(39)28(17-20)47-6/h9-11,18-20,22,26-28,30-32,36,39-40H,7-8,12-17H2,1-6H3,(H2,35,42)(H,37,41)(H,43,44,45)/b11-9-,21-10+,23-18+/t20-,22+,26+,27?,28+,30-,31?,32+/m1/s1.

What are the key properties of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(2-pyrrolidin-1-ylethylamino)-20-sulfooxy-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)-13,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(2-pyrrolidin-1-ylethylamino)-20-sulfooxy-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate has a molecular weight of 726.89 g/mol, XLogP of 1.86, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(2-pyrrolidin-1-ylethylamino)-20-sulfooxy-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is sourced from PubChem (CID 11851851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).