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

C53H76F2N2O8 — CID 139492182

IUPACbis[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethylheptanedioate
SMILESCC(C)(C)OC(=O)N[C@H]1[C@H]2CCCCC[C@]1(C)c1cc(OC(=O)C(C)(C)CCCC(C)(C)C(=O)Oc3cc(F)c4c(c3)[C@@]3(C)CCCCC[C@@H](C4)[C@@H]3NC(=O)OC(C)(C)C)cc(F)c1C2
InChIInChI=1S/C53H76F2N2O8/c1-48(2,3)64-46(60)56-42-32-20-15-13-17-24-52(42,11)38-28-34(30-40(54)36(38)26-32)62-44(58)50(7,8)22-19-23-51(9,10)45(59)63-35-29-39-37(41(55)31-35)27-33-21-16-14-18-25-53(39,12)43(33)57-47(61)65-49(4,5)6/h28-33,42-43H,13-27H2,1-12H3,(H,56,60)(H,57,61)/t32-,33-,42-,43-,52+,53+/m0/s1
InChIKeyHJLMTGKIDMRLIK-YRGFQNRSSA-N
MW907.19 g/mol
LogP12.27
Rot. Bonds10

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

bis[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethylheptanedioate (PubChem CID 139492182) has the molecular formula C53H76F2N2O8 and a molecular weight of 907.19 g/mol. Its IUPAC name is bis[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethylheptanedioate.

Molecular Properties

Compound Namebis[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethylheptanedioate
PubChem CID139492182
Molecular FormulaC53H76F2N2O8
Molecular Weight907.19 g/mol
Exact Mass906.56
IUPAC Namebis[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethylheptanedioate
SMILESCC(C)(C)OC(=O)N[C@H]1[C@H]2CCCCC[C@]1(C)c1cc(OC(=O)C(C)(C)CCCC(C)(C)C(=O)Oc3cc(F)c4c(c3)[C@@]3(C)CCCCC[C@@H](C4)[C@@H]3NC(=O)OC(C)(C)C)cc(F)c1C2
InChIInChI=1S/C53H76F2N2O8/c1-48(2,3)64-46(60)56-42-32-20-15-13-17-24-52(42,11)38-28-34(30-40(54)36(38)26-32)62-44(58)50(7,8)22-19-23-51(9,10)45(59)63-35-29-39-37(41(55)31-35)27-33-21-16-14-18-25-53(39,12)43(33)57-47(61)65-49(4,5)6/h28-33,42-43H,13-27H2,1-12H3,(H,56,60)(H,57,61)/t32-,33-,42-,43-,52+,53+/m0/s1
InChIKeyHJLMTGKIDMRLIK-YRGFQNRSSA-N
XLogP12.27
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.19
LogP ≤ 512.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of bis[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethylheptanedioate?
The IUPAC name of bis[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethylheptanedioate (CID 139492182) is bis[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethylheptanedioate.
What is the SMILES notation for bis[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethylheptanedioate?
The canonical SMILES for bis[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethylheptanedioate is CC(C)(C)OC(=O)N[C@H]1[C@H]2CCCCC[C@]1(C)c1cc(OC(=O)C(C)(C)CCCC(C)(C)C(=O)Oc3cc(F)c4c(c3)[C@@]3(C)CCCCC[C@@H](C4)[C@@H]3NC(=O)OC(C)(C)C)cc(F)c1C2.
What is the InChIKey of bis[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethylheptanedioate?
The InChIKey is HJLMTGKIDMRLIK-YRGFQNRSSA-N. The full InChI is InChI=1S/C53H76F2N2O8/c1-48(2,3)64-46(60)56-42-32-20-15-13-17-24-52(42,11)38-28-34(30-40(54)36(38)26-32)62-44(58)50(7,8)22-19-23-51(9,10)45(59)63-35-29-39-37(41(55)31-35)27-33-21-16-14-18-25-53(39,12)43(33)57-47(61)65-49(4,5)6/h28-33,42-43H,13-27H2,1-12H3,(H,56,60)(H,57,61)/t32-,33-,42-,43-,52+,53+/m0/s1.
What are the key properties of bis[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethylheptanedioate?
bis[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethylheptanedioate has a molecular weight of 907.19 g/mol, XLogP of 12.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethylheptanedioate is sourced from PubChem (CID 139492182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).