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

C28H43N3O11S — CID 135839175

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

[(4Z,6E,8S,9R,10E,12S,13R,14S,16R)-19-amino-13,20-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-22-sulfooxy-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 135839175) has the molecular formula C28H43N3O11S and a molecular weight of 629.73 g/mol. Its IUPAC name is [(4Z,6E,8S,9R,10E,12S,13R,14S,16R)-19-amino-13,20-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-22-sulfooxy-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4Z,6E,8S,9R,10E,12S,13R,14S,16R)-19-amino-13,20-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-22-sulfooxy-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 135839175
• Molecular Formula: C28H43N3O11S
• Molecular Weight: 629.73 g/mol
• Exact Mass: 629.26
• IUPAC Name: [(4Z,6E,8S,9R,10E,12S,13R,14S,16R)-19-amino-13,20-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-22-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(O)C(N)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H]1OC(N)=O)C2OS(=O)(=O)O
• InChI: InChI=1S/C28H43N3O11S/c1-14-10-18-23(29)20(32)13-19(26(18)42-43(36,37)38)31-27(34)15(2)8-7-9-21(39-5)25(41-28(30)35)17(4)12-16(3)24(33)22(11-14)40-6/h7-9,12-14,16,20-22,24-26,32-33H,10-11,29H2,1-6H3,(H2,30,35)(H,31,34)(H,36,37,38)/b9-7+,15-8-,17-12+/t14-,16+,20?,21+,22+,24-,25-,26?/m1/s1
• InChIKey: OKKCQAWRANOAEG-GXOAUHEKSA-N
• XLogP: 1.13
• TPSA: 229.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	629.73
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of [(4Z,6E,8S,9R,10E,12S,13R,14S,16R)-19-amino-13,20-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-22-sulfooxy-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 135839175) is [(4Z,6E,8S,9R,10E,12S,13R,14S,16R)-19-amino-13,20-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-22-sulfooxy-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

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

The canonical SMILES for [(4Z,6E,8S,9R,10E,12S,13R,14S,16R)-19-amino-13,20-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-22-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(O)C(N)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H]1OC(N)=O)C2OS(=O)(=O)O.

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

The InChIKey is OKKCQAWRANOAEG-GXOAUHEKSA-N. The full InChI is InChI=1S/C28H43N3O11S/c1-14-10-18-23(29)20(32)13-19(26(18)42-43(36,37)38)31-27(34)15(2)8-7-9-21(39-5)25(41-28(30)35)17(4)12-16(3)24(33)22(11-14)40-6/h7-9,12-14,16,20-22,24-26,32-33H,10-11,29H2,1-6H3,(H2,30,35)(H,31,34)(H,36,37,38)/b9-7+,15-8-,17-12+/t14-,16+,20?,21+,22+,24-,25-,26?/m1/s1.

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

[(4Z,6E,8S,9R,10E,12S,13R,14S,16R)-19-amino-13,20-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-22-sulfooxy-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate has a molecular weight of 629.73 g/mol, XLogP of 1.13, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4Z,6E,8S,9R,10E,12S,13R,14S,16R)-19-amino-13,20-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-22-sulfooxy-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is sourced from PubChem (CID 135839175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).