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

C28H40N2O7 — CID 90835477

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

[(8S,9S,12S,13R,14S,16R)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl] carbamate (PubChem CID 90835477) has the molecular formula C28H40N2O7 and a molecular weight of 516.64 g/mol. Its IUPAC name is [(8S,9S,12S,13R,14S,16R)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(8S,9S,12S,13R,14S,16R)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl] carbamate
• PubChem CID: 90835477
• Molecular Formula: C28H40N2O7
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.28
• IUPAC Name: [(8S,9S,12S,13R,14S,16R)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl] carbamate
• SMILES: CO[C@H]1C=CC=C(C)C(=O)Nc2ccc(O)c(c2)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@@H]1OC(N)=O
• InChI: InChI=1S/C28H40N2O7/c1-16-12-20-15-21(10-11-22(20)31)30-27(33)17(2)8-7-9-23(35-5)26(37-28(29)34)19(4)14-18(3)25(32)24(13-16)36-6/h7-11,14-16,18,23-26,31-32H,12-13H2,1-6H3,(H2,29,34)(H,30,33)/t16-,18+,23+,24+,25-,26+/m1/s1
• InChIKey: FOTHSRVGKSQOSD-WPAOAFGTSA-N
• XLogP: 3.85
• TPSA: 140.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,12S,13R,14S,16R)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl] carbamate?

The IUPAC name of [(8S,9S,12S,13R,14S,16R)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl] carbamate (CID 90835477) is [(8S,9S,12S,13R,14S,16R)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl] carbamate.

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

The canonical SMILES for [(8S,9S,12S,13R,14S,16R)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl] carbamate is CO[C@H]1C=CC=C(C)C(=O)Nc2ccc(O)c(c2)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@@H]1OC(N)=O.

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

The InChIKey is FOTHSRVGKSQOSD-WPAOAFGTSA-N. The full InChI is InChI=1S/C28H40N2O7/c1-16-12-20-15-21(10-11-22(20)31)30-27(33)17(2)8-7-9-23(35-5)26(37-28(29)34)19(4)14-18(3)25(32)24(13-16)36-6/h7-11,14-16,18,23-26,31-32H,12-13H2,1-6H3,(H2,29,34)(H,30,33)/t16-,18+,23+,24+,25-,26+/m1/s1.

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

[(8S,9S,12S,13R,14S,16R)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl] carbamate has a molecular weight of 516.64 g/mol, XLogP of 3.85, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,12S,13R,14S,16R)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl] carbamate is sourced from PubChem (CID 90835477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).