[(4E,8S,9S,10E,12S,13R,14Z,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,14,18(22),19-hexaen-9-yl] carbamate

C28H40N2O8 — CID 53327756

About [(4E,8S,9S,10E,12S,13R,14Z,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,14,18(22),19-hexaen-9-yl] carbamate

[(4E,8S,9S,10E,12S,13R,14Z,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,14,18(22),19-hexaen-9-yl] carbamate (PubChem CID 53327756) has the molecular formula C28H40N2O8 and a molecular weight of 532.63 g/mol. Its IUPAC name is [(4E,8S,9S,10E,12S,13R,14Z,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,14,18(22),19-hexaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,8S,9S,10E,12S,13R,14Z,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,14,18(22),19-hexaen-9-yl] carbamate
• PubChem CID: 53327756
• Molecular Formula: C28H40N2O8
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.28
• IUPAC Name: [(4E,8S,9S,10E,12S,13R,14Z,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,14,18(22),19-hexaen-9-yl] carbamate
• SMILES: CO/C1=C\[C@H](C)[C@@H](O)c2cc(O)cc(c2)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O
• InChI: InChI=1S/C28H40N2O8/c1-15-8-7-9-22(36-5)26(38-28(29)35)18(4)10-16(2)25(33)23(37-6)11-17(3)24(32)19-12-20(30-27(15)34)14-21(31)13-19/h8,10-14,16-17,22,24-26,31-33H,7,9H2,1-6H3,(H2,29,35)(H,30,34)/b15-8+,18-10+,23-11-/t16-,17-,22-,24+,25+,26-/m0/s1
• InChIKey: VOPKEVWEROGIJO-VDJBKCIYSA-N
• XLogP: 3.69
• TPSA: 160.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4E,8S,9S,10E,12S,13R,14Z,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,14,18(22),19-hexaen-9-yl] carbamate?

The IUPAC name of [(4E,8S,9S,10E,12S,13R,14Z,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,14,18(22),19-hexaen-9-yl] carbamate (CID 53327756) is [(4E,8S,9S,10E,12S,13R,14Z,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,14,18(22),19-hexaen-9-yl] carbamate.

What is the SMILES notation for [(4E,8S,9S,10E,12S,13R,14Z,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,14,18(22),19-hexaen-9-yl] carbamate?

The canonical SMILES for [(4E,8S,9S,10E,12S,13R,14Z,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,14,18(22),19-hexaen-9-yl] carbamate is CO/C1=C\[C@H](C)[C@@H](O)c2cc(O)cc(c2)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O.

What is the InChIKey of [(4E,8S,9S,10E,12S,13R,14Z,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,14,18(22),19-hexaen-9-yl] carbamate?

The InChIKey is VOPKEVWEROGIJO-VDJBKCIYSA-N. The full InChI is InChI=1S/C28H40N2O8/c1-15-8-7-9-22(36-5)26(38-28(29)35)18(4)10-16(2)25(33)23(37-6)11-17(3)24(32)19-12-20(30-27(15)34)14-21(31)13-19/h8,10-14,16-17,22,24-26,31-33H,7,9H2,1-6H3,(H2,29,35)(H,30,34)/b15-8+,18-10+,23-11-/t16-,17-,22-,24+,25+,26-/m0/s1.

What are the key properties of [(4E,8S,9S,10E,12S,13R,14Z,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,14,18(22),19-hexaen-9-yl] carbamate?

[(4E,8S,9S,10E,12S,13R,14Z,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,14,18(22),19-hexaen-9-yl] carbamate has a molecular weight of 532.63 g/mol, XLogP of 3.69, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8S,9S,10E,12S,13R,14Z,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,14,18(22),19-hexaen-9-yl] carbamate is sourced from PubChem (CID 53327756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).