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

C28H42N2O6 — CID 90929502

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

[(8S,9S,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate (PubChem CID 90929502) has the molecular formula C28H42N2O6 and a molecular weight of 502.65 g/mol. Its IUPAC name is [(8S,9S,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(8S,9S,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
• PubChem CID: 90929502
• Molecular Formula: C28H42N2O6
• Molecular Weight: 502.65 g/mol
• Exact Mass: 502.30
• IUPAC Name: [(8S,9S,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
• SMILES: CO[C@H]1C[C@H](C)Cc2cccc(c2)NC(=O)C(C)=CCC[C@H](OC)[C@@H](OC(N)=O)C(C)=C[C@H](C)[C@H]1O
• InChI: InChI=1S/C28H42N2O6/c1-17-13-21-10-8-11-22(16-21)30-27(32)18(2)9-7-12-23(34-5)26(36-28(29)33)20(4)15-19(3)25(31)24(14-17)35-6/h8-11,15-17,19,23-26,31H,7,12-14H2,1-6H3,(H2,29,33)(H,30,32)/t17-,19+,23+,24+,25-,26+/m1/s1
• InChIKey: VSRDDIXOACNXNB-QTUVOFINSA-N
• XLogP: 4.37
• TPSA: 120.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.65
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate?

The IUPAC name of [(8S,9S,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate (CID 90929502) is [(8S,9S,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate.

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

The canonical SMILES for [(8S,9S,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate is CO[C@H]1C[C@H](C)Cc2cccc(c2)NC(=O)C(C)=CCC[C@H](OC)[C@@H](OC(N)=O)C(C)=C[C@H](C)[C@H]1O.

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

The InChIKey is VSRDDIXOACNXNB-QTUVOFINSA-N. The full InChI is InChI=1S/C28H42N2O6/c1-17-13-21-10-8-11-22(16-21)30-27(32)18(2)9-7-12-23(34-5)26(36-28(29)33)20(4)15-19(3)25(31)24(14-17)35-6/h8-11,15-17,19,23-26,31H,7,12-14H2,1-6H3,(H2,29,33)(H,30,32)/t17-,19+,23+,24+,25-,26+/m1/s1.

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

[(8S,9S,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate has a molecular weight of 502.65 g/mol, XLogP of 4.37, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate is sourced from PubChem (CID 90929502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).