2,2-difluoro-2-[[5,11,17,23,29,35-hexatert-butyl-38,39-bis[carboxy(difluoro)methoxy]-40,41,42-trihydroxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid

C72H84F6O12 — CID 11217127

IUPAC2,2-difluoro-2-[[5,11,17,23,29,35-hexatert-butyl-38,39-bis[carboxy(difluoro)methoxy]-40,41,42-trihydroxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OC(F)(F)C(=O)O)Cc1cc(C(C)(C)C)cc(c1OC(F)(F)C(=O)O)Cc1cc(C(C)(C)C)cc(c1OC(F)(F)C(=O)O)Cc1cc(C(C)(C)C)cc(c1O)C2
InChIInChI=1S/C72H84F6O12/c1-64(2,3)49-25-37-19-39-27-50(65(4,5)6)29-41(56(39)80)21-43-31-52(67(10,11)12)33-45(58(43)88-70(73,74)61(82)83)23-47-35-54(69(16,17)18)36-48(60(47)90-72(77,78)63(86)87)24-46-34-53(68(13,14)15)32-44(59(46)89-71(75,76)62(84)85)22-42-30-51(66(7,8)9)28-40(57(42)81)20-38(26-49)55(37)79/h25-36,79-81H,19-24H2,1-18H3,(H,82,83)(H,84,85)(H,86,87)
InChIKeyFDHSSZKWCDFWLE-UHFFFAOYSA-N
MW1255.44 g/mol
LogP16.62
Rot. Bonds9

About 2,2-difluoro-2-[[5,11,17,23,29,35-hexatert-butyl-38,39-bis[carboxy(difluoro)methoxy]-40,41,42-trihydroxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid

2,2-difluoro-2-[[5,11,17,23,29,35-hexatert-butyl-38,39-bis[carboxy(difluoro)methoxy]-40,41,42-trihydroxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid (PubChem CID 11217127) has the molecular formula C72H84F6O12 and a molecular weight of 1255.44 g/mol. Its IUPAC name is 2,2-difluoro-2-[[5,11,17,23,29,35-hexatert-butyl-38,39-bis[carboxy(difluoro)methoxy]-40,41,42-trihydroxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-[[5,11,17,23,29,35-hexatert-butyl-38,39-bis[carboxy(difluoro)methoxy]-40,41,42-trihydroxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid
PubChem CID11217127
Molecular FormulaC72H84F6O12
Molecular Weight1255.44 g/mol
Exact Mass1254.59
IUPAC Name2,2-difluoro-2-[[5,11,17,23,29,35-hexatert-butyl-38,39-bis[carboxy(difluoro)methoxy]-40,41,42-trihydroxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OC(F)(F)C(=O)O)Cc1cc(C(C)(C)C)cc(c1OC(F)(F)C(=O)O)Cc1cc(C(C)(C)C)cc(c1OC(F)(F)C(=O)O)Cc1cc(C(C)(C)C)cc(c1O)C2
InChIInChI=1S/C72H84F6O12/c1-64(2,3)49-25-37-19-39-27-50(65(4,5)6)29-41(56(39)80)21-43-31-52(67(10,11)12)33-45(58(43)88-70(73,74)61(82)83)23-47-35-54(69(16,17)18)36-48(60(47)90-72(77,78)63(86)87)24-46-34-53(68(13,14)15)32-44(59(46)89-71(75,76)62(84)85)22-42-30-51(66(7,8)9)28-40(57(42)81)20-38(26-49)55(37)79/h25-36,79-81H,19-24H2,1-18H3,(H,82,83)(H,84,85)(H,86,87)
InChIKeyFDHSSZKWCDFWLE-UHFFFAOYSA-N
XLogP16.62
TPSA200.28 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001255.44
LogP ≤ 516.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2,2-difluoro-2-[[5,11,17,23,29,35-hexatert-butyl-38,39-bis[carboxy(difluoro)methoxy]-40,41,42-trihydroxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[[5,11,17,23,29,35-hexatert-butyl-38,39-bis[carboxy(difluoro)methoxy]-40,41,42-trihydroxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid?
The IUPAC name of 2,2-difluoro-2-[[5,11,17,23,29,35-hexatert-butyl-38,39-bis[carboxy(difluoro)methoxy]-40,41,42-trihydroxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid (CID 11217127) is 2,2-difluoro-2-[[5,11,17,23,29,35-hexatert-butyl-38,39-bis[carboxy(difluoro)methoxy]-40,41,42-trihydroxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid.
What is the SMILES notation for 2,2-difluoro-2-[[5,11,17,23,29,35-hexatert-butyl-38,39-bis[carboxy(difluoro)methoxy]-40,41,42-trihydroxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid?
The canonical SMILES for 2,2-difluoro-2-[[5,11,17,23,29,35-hexatert-butyl-38,39-bis[carboxy(difluoro)methoxy]-40,41,42-trihydroxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OC(F)(F)C(=O)O)Cc1cc(C(C)(C)C)cc(c1OC(F)(F)C(=O)O)Cc1cc(C(C)(C)C)cc(c1OC(F)(F)C(=O)O)Cc1cc(C(C)(C)C)cc(c1O)C2.
What is the InChIKey of 2,2-difluoro-2-[[5,11,17,23,29,35-hexatert-butyl-38,39-bis[carboxy(difluoro)methoxy]-40,41,42-trihydroxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid?
The InChIKey is FDHSSZKWCDFWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H84F6O12/c1-64(2,3)49-25-37-19-39-27-50(65(4,5)6)29-41(56(39)80)21-43-31-52(67(10,11)12)33-45(58(43)88-70(73,74)61(82)83)23-47-35-54(69(16,17)18)36-48(60(47)90-72(77,78)63(86)87)24-46-34-53(68(13,14)15)32-44(59(46)89-71(75,76)62(84)85)22-42-30-51(66(7,8)9)28-40(57(42)81)20-38(26-49)55(37)79/h25-36,79-81H,19-24H2,1-18H3,(H,82,83)(H,84,85)(H,86,87).
What are the key properties of 2,2-difluoro-2-[[5,11,17,23,29,35-hexatert-butyl-38,39-bis[carboxy(difluoro)methoxy]-40,41,42-trihydroxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid?
2,2-difluoro-2-[[5,11,17,23,29,35-hexatert-butyl-38,39-bis[carboxy(difluoro)methoxy]-40,41,42-trihydroxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid has a molecular weight of 1255.44 g/mol, XLogP of 16.62, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[[5,11,17,23,29,35-hexatert-butyl-38,39-bis[carboxy(difluoro)methoxy]-40,41,42-trihydroxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid is sourced from PubChem (CID 11217127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).