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

C29H41F3N2O8 — CID 24985162

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

[(4E,8S,9S,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(trifluoromethyl)-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate (PubChem CID 24985162) has the molecular formula C29H41F3N2O8 and a molecular weight of 602.65 g/mol. Its IUPAC name is [(4E,8S,9S,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(trifluoromethyl)-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,8S,9S,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(trifluoromethyl)-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate
• PubChem CID: 24985162
• Molecular Formula: C29H41F3N2O8
• Molecular Weight: 602.65 g/mol
• Exact Mass: 602.28
• IUPAC Name: [(4E,8S,9S,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(trifluoromethyl)-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate
• SMILES: CO[C@H]1C[C@H](C)[C@@H](O)c2cc(cc(O)c2C(F)(F)F)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/C29H41F3N2O8/c1-14-8-7-9-21(40-5)26(42-28(33)39)17(4)10-15(2)25(37)22(41-6)11-16(3)24(36)19-12-18(34-27(14)38)13-20(35)23(19)29(30,31)32/h8,10,12-13,15-16,21-22,24-26,35-37H,7,9,11H2,1-6H3,(H2,33,39)(H,34,38)/b14-8+,17-10+/t15-,16-,21-,22-,24+,25+,26-/m0/s1
• InChIKey: GIILCHQCLVCHSI-PSHNFOAQSA-N
• XLogP: 4.59
• TPSA: 160.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.65
LogP ≤ 5	4.59
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,14S,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(trifluoromethyl)-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate?

The IUPAC name of [(4E,8S,9S,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(trifluoromethyl)-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate (CID 24985162) is [(4E,8S,9S,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(trifluoromethyl)-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate.

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

The canonical SMILES for [(4E,8S,9S,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(trifluoromethyl)-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate is CO[C@H]1C[C@H](C)[C@@H](O)c2cc(cc(O)c2C(F)(F)F)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,14S,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(trifluoromethyl)-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate?

The InChIKey is GIILCHQCLVCHSI-PSHNFOAQSA-N. The full InChI is InChI=1S/C29H41F3N2O8/c1-14-8-7-9-21(40-5)26(42-28(33)39)17(4)10-15(2)25(37)22(41-6)11-16(3)24(36)19-12-18(34-27(14)38)13-20(35)23(19)29(30,31)32/h8,10,12-13,15-16,21-22,24-26,35-37H,7,9,11H2,1-6H3,(H2,33,39)(H,34,38)/b14-8+,17-10+/t15-,16-,21-,22-,24+,25+,26-/m0/s1.

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

[(4E,8S,9S,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(trifluoromethyl)-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate has a molecular weight of 602.65 g/mol, XLogP of 4.59, 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,14S,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(trifluoromethyl)-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate is sourced from PubChem (CID 24985162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).