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] hexanedioate

C48H66F2N2O8 — CID 139492231

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] hexanedioate
SMILESCC(C)(C)OC(=O)N[C@H]1[C@H]2CCCCC[C@]1(C)c1cc(OC(=O)CCCCC(=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/C48H66F2N2O8/c1-45(2,3)59-43(55)51-41-29-17-11-9-15-21-47(41,7)35-25-31(27-37(49)33(35)23-29)57-39(53)19-13-14-20-40(54)58-32-26-36-34(38(50)28-32)24-30-18-12-10-16-22-48(36,8)42(30)52-44(56)60-46(4,5)6/h25-30,41-42H,9-24H2,1-8H3,(H,51,55)(H,52,56)/t29-,30-,41-,42-,47+,48+/m0/s1
InChIKeyZWCGUYHPGUEJAE-QRFOUSTCSA-N
MW837.06 g/mol
LogP10.61
Rot. Bonds9

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] hexanedioate

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] hexanedioate (PubChem CID 139492231) has the molecular formula C48H66F2N2O8 and a molecular weight of 837.06 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] hexanedioate.

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] hexanedioate
PubChem CID139492231
Molecular FormulaC48H66F2N2O8
Molecular Weight837.06 g/mol
Exact Mass836.48
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] hexanedioate
SMILESCC(C)(C)OC(=O)N[C@H]1[C@H]2CCCCC[C@]1(C)c1cc(OC(=O)CCCCC(=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/C48H66F2N2O8/c1-45(2,3)59-43(55)51-41-29-17-11-9-15-21-47(41,7)35-25-31(27-37(49)33(35)23-29)57-39(53)19-13-14-20-40(54)58-32-26-36-34(38(50)28-32)24-30-18-12-10-16-22-48(36,8)42(30)52-44(56)60-46(4,5)6/h25-30,41-42H,9-24H2,1-8H3,(H,51,55)(H,52,56)/t29-,30-,41-,42-,47+,48+/m0/s1
InChIKeyZWCGUYHPGUEJAE-QRFOUSTCSA-N
XLogP10.61
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.06
LogP ≤ 510.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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] hexanedioate 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] hexanedioate?
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] hexanedioate (CID 139492231) 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] hexanedioate.
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] hexanedioate?
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] hexanedioate is CC(C)(C)OC(=O)N[C@H]1[C@H]2CCCCC[C@]1(C)c1cc(OC(=O)CCCCC(=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] hexanedioate?
The InChIKey is ZWCGUYHPGUEJAE-QRFOUSTCSA-N. The full InChI is InChI=1S/C48H66F2N2O8/c1-45(2,3)59-43(55)51-41-29-17-11-9-15-21-47(41,7)35-25-31(27-37(49)33(35)23-29)57-39(53)19-13-14-20-40(54)58-32-26-36-34(38(50)28-32)24-30-18-12-10-16-22-48(36,8)42(30)52-44(56)60-46(4,5)6/h25-30,41-42H,9-24H2,1-8H3,(H,51,55)(H,52,56)/t29-,30-,41-,42-,47+,48+/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] hexanedioate?
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] hexanedioate has a molecular weight of 837.06 g/mol, XLogP of 10.61, 9 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] hexanedioate is sourced from PubChem (CID 139492231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).