[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 9-[(1R,9S,15S)-15-amino-4-decanoyloxy-6-fluoro-1-methyl-12-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]-2,2-dimethylnonanoate

C53H80F2N2O4 — CID 155150959

IUPAC[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 9-[(1R,9S,15S)-15-amino-4-decanoyloxy-6-fluoro-1-methyl-12-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]-2,2-dimethylnonanoate
SMILESCCCCCCCCCC(=O)Oc1cc(F)c2c(c1)[C@@]1(C)CCC(CCCCCCCC(C)(C)C(=O)Oc3cc(F)c4c(c3)[C@@]3(C)CCCCC[C@@H](C4)[C@@H]3N)CC[C@@H](C2)[C@@H]1N
InChIInChI=1S/C53H80F2N2O4/c1-6-7-8-9-10-13-18-23-47(58)60-39-32-44-42(45(54)34-39)31-38-25-24-36(26-29-53(44,5)49(38)57)21-16-12-11-14-19-27-51(2,3)50(59)61-40-33-43-41(46(55)35-40)30-37-22-17-15-20-28-52(43,4)48(37)56/h32-38,48-49H,6-31,56-57H2,1-5H3/t36?,37-,38-,48-,49-,52+,53+/m0/s1
InChIKeyKBVXLSAWTCMQDF-KAEDSDRKSA-N
MW847.23 g/mol
LogP13.04
Rot. Bonds19

About [(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 9-[(1R,9S,15S)-15-amino-4-decanoyloxy-6-fluoro-1-methyl-12-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]-2,2-dimethylnonanoate

[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 9-[(1R,9S,15S)-15-amino-4-decanoyloxy-6-fluoro-1-methyl-12-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]-2,2-dimethylnonanoate (PubChem CID 155150959) has the molecular formula C53H80F2N2O4 and a molecular weight of 847.23 g/mol. Its IUPAC name is [(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 9-[(1R,9S,15S)-15-amino-4-decanoyloxy-6-fluoro-1-methyl-12-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]-2,2-dimethylnonanoate.

Molecular Properties

Compound Name[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 9-[(1R,9S,15S)-15-amino-4-decanoyloxy-6-fluoro-1-methyl-12-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]-2,2-dimethylnonanoate
PubChem CID155150959
Molecular FormulaC53H80F2N2O4
Molecular Weight847.23 g/mol
Exact Mass846.61
IUPAC Name[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 9-[(1R,9S,15S)-15-amino-4-decanoyloxy-6-fluoro-1-methyl-12-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]-2,2-dimethylnonanoate
SMILESCCCCCCCCCC(=O)Oc1cc(F)c2c(c1)[C@@]1(C)CCC(CCCCCCCC(C)(C)C(=O)Oc3cc(F)c4c(c3)[C@@]3(C)CCCCC[C@@H](C4)[C@@H]3N)CC[C@@H](C2)[C@@H]1N
InChIInChI=1S/C53H80F2N2O4/c1-6-7-8-9-10-13-18-23-47(58)60-39-32-44-42(45(54)34-39)31-38-25-24-36(26-29-53(44,5)49(38)57)21-16-12-11-14-19-27-51(2,3)50(59)61-40-33-43-41(46(55)35-40)30-37-22-17-15-20-28-52(43,4)48(37)56/h32-38,48-49H,6-31,56-57H2,1-5H3/t36?,37-,38-,48-,49-,52+,53+/m0/s1
InChIKeyKBVXLSAWTCMQDF-KAEDSDRKSA-N
XLogP13.04
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.23
LogP ≤ 513.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 9-[(1R,9S,15S)-15-amino-4-decanoyloxy-6-fluoro-1-methyl-12-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]-2,2-dimethylnonanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 9-[(1R,9S,15S)-15-amino-4-decanoyloxy-6-fluoro-1-methyl-12-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]-2,2-dimethylnonanoate?
The IUPAC name of [(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 9-[(1R,9S,15S)-15-amino-4-decanoyloxy-6-fluoro-1-methyl-12-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]-2,2-dimethylnonanoate (CID 155150959) is [(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 9-[(1R,9S,15S)-15-amino-4-decanoyloxy-6-fluoro-1-methyl-12-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]-2,2-dimethylnonanoate.
What is the SMILES notation for [(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 9-[(1R,9S,15S)-15-amino-4-decanoyloxy-6-fluoro-1-methyl-12-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]-2,2-dimethylnonanoate?
The canonical SMILES for [(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 9-[(1R,9S,15S)-15-amino-4-decanoyloxy-6-fluoro-1-methyl-12-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]-2,2-dimethylnonanoate is CCCCCCCCCC(=O)Oc1cc(F)c2c(c1)[C@@]1(C)CCC(CCCCCCCC(C)(C)C(=O)Oc3cc(F)c4c(c3)[C@@]3(C)CCCCC[C@@H](C4)[C@@H]3N)CC[C@@H](C2)[C@@H]1N.
What is the InChIKey of [(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 9-[(1R,9S,15S)-15-amino-4-decanoyloxy-6-fluoro-1-methyl-12-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]-2,2-dimethylnonanoate?
The InChIKey is KBVXLSAWTCMQDF-KAEDSDRKSA-N. The full InChI is InChI=1S/C53H80F2N2O4/c1-6-7-8-9-10-13-18-23-47(58)60-39-32-44-42(45(54)34-39)31-38-25-24-36(26-29-53(44,5)49(38)57)21-16-12-11-14-19-27-51(2,3)50(59)61-40-33-43-41(46(55)35-40)30-37-22-17-15-20-28-52(43,4)48(37)56/h32-38,48-49H,6-31,56-57H2,1-5H3/t36?,37-,38-,48-,49-,52+,53+/m0/s1.
What are the key properties of [(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 9-[(1R,9S,15S)-15-amino-4-decanoyloxy-6-fluoro-1-methyl-12-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]-2,2-dimethylnonanoate?
[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 9-[(1R,9S,15S)-15-amino-4-decanoyloxy-6-fluoro-1-methyl-12-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]-2,2-dimethylnonanoate has a molecular weight of 847.23 g/mol, XLogP of 13.04, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 9-[(1R,9S,15S)-15-amino-4-decanoyloxy-6-fluoro-1-methyl-12-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]-2,2-dimethylnonanoate is sourced from PubChem (CID 155150959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).