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

C60H64N8O4 — CID 57400957

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
SMILESCc1cccc(-c2cccc(COc3c4cc(CCN)cc3Cc3cc(CCN)cc(c3O)Cc3cc(CCN)cc(c3OCc3cccc(-c5cccc(C)n5)n3)Cc3cc(CCN)cc(c3O)C4)n2)n1
InChIInChI=1S/C60H64N8O4/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/h3-14,23-30,69-70H,15-22,31-36,61-64H2,1-2H3
InChIKeyJDKZAAJINZWXFG-UHFFFAOYSA-N
MW961.22 g/mol
LogP8.47
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

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 (PubChem CID 57400957) has the molecular formula C60H64N8O4 and a molecular weight of 961.22 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.

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
PubChem CID57400957
Molecular FormulaC60H64N8O4
Molecular Weight961.22 g/mol
Exact Mass960.51
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
SMILESCc1cccc(-c2cccc(COc3c4cc(CCN)cc3Cc3cc(CCN)cc(c3O)Cc3cc(CCN)cc(c3OCc3cccc(-c5cccc(C)n5)n3)Cc3cc(CCN)cc(c3O)C4)n2)n1
InChIInChI=1S/C60H64N8O4/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/h3-14,23-30,69-70H,15-22,31-36,61-64H2,1-2H3
InChIKeyJDKZAAJINZWXFG-UHFFFAOYSA-N
XLogP8.47
TPSA214.56 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500961.22
LogP ≤ 58.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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 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?
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 (CID 57400957) 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.
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?
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 is Cc1cccc(-c2cccc(COc3c4cc(CCN)cc3Cc3cc(CCN)cc(c3O)Cc3cc(CCN)cc(c3OCc3cccc(-c5cccc(C)n5)n3)Cc3cc(CCN)cc(c3O)C4)n2)n1.
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?
The InChIKey is JDKZAAJINZWXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H64N8O4/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/h3-14,23-30,69-70H,15-22,31-36,61-64H2,1-2H3.
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?
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 has a molecular weight of 961.22 g/mol, XLogP of 8.47, 16 rotatable bonds, 6 hydrogen bond donors, and 12 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 is sourced from PubChem (CID 57400957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).