bis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethyloctanedioate

C44H62F2N2O4 — CID 155151043

IUPACbis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethyloctanedioate
SMILESCC(C)(CCCC(C)(C)C(=O)Oc1cc(F)c2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N)CC(=O)Oc1cc(F)c2c(c1)[C@@]1(C)CCCCC[C@@H](C2)C1N
InChIInChI=1S/C44H62F2N2O4/c1-41(2,26-37(49)51-29-22-33-31(35(45)24-29)20-27-14-9-7-11-18-43(33,5)38(27)47)16-13-17-42(3,4)40(50)52-30-23-34-32(36(46)25-30)21-28-15-10-8-12-19-44(34,6)39(28)48/h22-25,27-28,38-39H,7-21,26,47-48H2,1-6H3/t27-,28-,38?,39-,43+,44+/m0/s1
InChIKeyBQUOOULCUMXPJT-GHYPSZEJSA-N
MW720.99 g/mol
LogP9.53
Rot. Bonds9

About bis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethyloctanedioate

bis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethyloctanedioate (PubChem CID 155151043) has the molecular formula C44H62F2N2O4 and a molecular weight of 720.99 g/mol. Its IUPAC name is bis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethyloctanedioate.

Molecular Properties

Compound Namebis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethyloctanedioate
PubChem CID155151043
Molecular FormulaC44H62F2N2O4
Molecular Weight720.99 g/mol
Exact Mass720.47
IUPAC Namebis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethyloctanedioate
SMILESCC(C)(CCCC(C)(C)C(=O)Oc1cc(F)c2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N)CC(=O)Oc1cc(F)c2c(c1)[C@@]1(C)CCCCC[C@@H](C2)C1N
InChIInChI=1S/C44H62F2N2O4/c1-41(2,26-37(49)51-29-22-33-31(35(45)24-29)20-27-14-9-7-11-18-43(33,5)38(27)47)16-13-17-42(3,4)40(50)52-30-23-34-32(36(46)25-30)21-28-15-10-8-12-19-44(34,6)39(28)48/h22-25,27-28,38-39H,7-21,26,47-48H2,1-6H3/t27-,28-,38?,39-,43+,44+/m0/s1
InChIKeyBQUOOULCUMXPJT-GHYPSZEJSA-N
XLogP9.53
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.99
LogP ≤ 59.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethyloctanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethyloctanedioate?
The IUPAC name of bis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethyloctanedioate (CID 155151043) is bis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethyloctanedioate.
What is the SMILES notation for bis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethyloctanedioate?
The canonical SMILES for bis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethyloctanedioate is CC(C)(CCCC(C)(C)C(=O)Oc1cc(F)c2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N)CC(=O)Oc1cc(F)c2c(c1)[C@@]1(C)CCCCC[C@@H](C2)C1N.
What is the InChIKey of bis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethyloctanedioate?
The InChIKey is BQUOOULCUMXPJT-GHYPSZEJSA-N. The full InChI is InChI=1S/C44H62F2N2O4/c1-41(2,26-37(49)51-29-22-33-31(35(45)24-29)20-27-14-9-7-11-18-43(33,5)38(27)47)16-13-17-42(3,4)40(50)52-30-23-34-32(36(46)25-30)21-28-15-10-8-12-19-44(34,6)39(28)48/h22-25,27-28,38-39H,7-21,26,47-48H2,1-6H3/t27-,28-,38?,39-,43+,44+/m0/s1.
What are the key properties of bis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethyloctanedioate?
bis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethyloctanedioate has a molecular weight of 720.99 g/mol, XLogP of 9.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethyloctanedioate is sourced from PubChem (CID 155151043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).