5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol;2,2,2-trifluoroacetic acid

C62H65F3N8O6 — CID 57400956

IUPAC5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol;2,2,2-trifluoroacetic acid
SMILESCc1cccc(-c2cccc(COc3c4cc(CCN)cc3Cc3cc(CCN)cc(c3O)Cc3cc(CCN)cc(c3OCc3cccc(-c5cccc(C)n5)n3)Cc3cc(CCN)cc(c3O)C4)n2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C60H64N8O4.C2HF3O2/c1-37-7-3-11-53(65-37)55-13-5-9-51(67-55)35-71-59-47-27-41(17-21-63)28-48(59)32-44-24-40(16-20-62)26-46(58(44)70)34-50-30-42(18-22-64)29-49(33-45-25-39(15-19-61)23-43(31-47)57(45)69)60(50)72-36-52-10-6-14-56(68-52)54-12-4-8-38(2)66-54;3-2(4,5)1(6)7/h3-14,23-30,69-70H,15-22,31-36,61-64H2,1-2H3;(H,6,7)
InChIKeyWYHWMZBOIVKMJN-UHFFFAOYSA-N
MW1075.25 g/mol
LogP9.10
Rot. Bonds16

About 5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol;2,2,2-trifluoroacetic acid

5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol;2,2,2-trifluoroacetic acid (PubChem CID 57400956) has the molecular formula C62H65F3N8O6 and a molecular weight of 1075.25 g/mol. Its IUPAC name is 5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol;2,2,2-trifluoroacetic acid
PubChem CID57400956
Molecular FormulaC62H65F3N8O6
Molecular Weight1075.25 g/mol
Exact Mass1074.50
IUPAC Name5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol;2,2,2-trifluoroacetic acid
SMILESCc1cccc(-c2cccc(COc3c4cc(CCN)cc3Cc3cc(CCN)cc(c3O)Cc3cc(CCN)cc(c3OCc3cccc(-c5cccc(C)n5)n3)Cc3cc(CCN)cc(c3O)C4)n2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C60H64N8O4.C2HF3O2/c1-37-7-3-11-53(65-37)55-13-5-9-51(67-55)35-71-59-47-27-41(17-21-63)28-48(59)32-44-24-40(16-20-62)26-46(58(44)70)34-50-30-42(18-22-64)29-49(33-45-25-39(15-19-61)23-43(31-47)57(45)69)60(50)72-36-52-10-6-14-56(68-52)54-12-4-8-38(2)66-54;3-2(4,5)1(6)7/h3-14,23-30,69-70H,15-22,31-36,61-64H2,1-2H3;(H,6,7)
InChIKeyWYHWMZBOIVKMJN-UHFFFAOYSA-N
XLogP9.10
TPSA251.86 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001075.25
LogP ≤ 59.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze 5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol;2,2,2-trifluoroacetic acid?
The IUPAC name of 5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol;2,2,2-trifluoroacetic acid (CID 57400956) is 5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol;2,2,2-trifluoroacetic acid is Cc1cccc(-c2cccc(COc3c4cc(CCN)cc3Cc3cc(CCN)cc(c3O)Cc3cc(CCN)cc(c3OCc3cccc(-c5cccc(C)n5)n3)Cc3cc(CCN)cc(c3O)C4)n2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol;2,2,2-trifluoroacetic acid?
The InChIKey is WYHWMZBOIVKMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H64N8O4.C2HF3O2/c1-37-7-3-11-53(65-37)55-13-5-9-51(67-55)35-71-59-47-27-41(17-21-63)28-48(59)32-44-24-40(16-20-62)26-46(58(44)70)34-50-30-42(18-22-64)29-49(33-45-25-39(15-19-61)23-43(31-47)57(45)69)60(50)72-36-52-10-6-14-56(68-52)54-12-4-8-38(2)66-54;3-2(4,5)1(6)7/h3-14,23-30,69-70H,15-22,31-36,61-64H2,1-2H3;(H,6,7).
What are the key properties of 5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol;2,2,2-trifluoroacetic acid?
5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol;2,2,2-trifluoroacetic acid has a molecular weight of 1075.25 g/mol, XLogP of 9.10, 16 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 57400956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).