5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-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 57345624

IUPAC5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-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
SMILESCc1ccc(-c2ccc(COc3c4cc(CCN)cc3Cc3cc(CCN)cc(c3O)Cc3cc(CCN)cc(c3OCc3ccc(-c5ccc(C)cn5)nc3)Cc3cc(CCN)cc(c3O)C4)cn2)nc1
InChIInChI=1S/C60H64N8O4/c1-37-3-7-53(65-31-37)55-9-5-43(33-67-55)35-71-59-49-23-41(13-17-63)24-50(59)28-46-20-40(12-16-62)22-48(58(46)70)30-52-26-42(14-18-64)25-51(29-47-21-39(11-15-61)19-45(27-49)57(47)69)60(52)72-36-44-6-10-56(68-34-44)54-8-4-38(2)32-66-54/h3-10,19-26,31-34,69-70H,11-18,27-30,35-36,61-64H2,1-2H3
InChIKeyKRRWLCGAEWPQMT-UHFFFAOYSA-N
MW961.22 g/mol
LogP8.47
Rot. Bonds16

About 5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-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-(5-methyl-2-pyridinyl)-3-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 57345624) 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-(5-methyl-2-pyridinyl)-3-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-(5-methyl-2-pyridinyl)-3-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 CID57345624
Molecular FormulaC60H64N8O4
Molecular Weight961.22 g/mol
Exact Mass960.51
IUPAC Name5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-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
SMILESCc1ccc(-c2ccc(COc3c4cc(CCN)cc3Cc3cc(CCN)cc(c3O)Cc3cc(CCN)cc(c3OCc3ccc(-c5ccc(C)cn5)nc3)Cc3cc(CCN)cc(c3O)C4)cn2)nc1
InChIInChI=1S/C60H64N8O4/c1-37-3-7-53(65-31-37)55-9-5-43(33-67-55)35-71-59-49-23-41(13-17-63)24-50(59)28-46-20-40(12-16-62)22-48(58(46)70)30-52-26-42(14-18-64)25-51(29-47-21-39(11-15-61)19-45(27-49)57(47)69)60(52)72-36-44-6-10-56(68-34-44)54-8-4-38(2)32-66-54/h3-10,19-26,31-34,69-70H,11-18,27-30,35-36,61-64H2,1-2H3
InChIKeyKRRWLCGAEWPQMT-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-(5-methyl-2-pyridinyl)-3-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-(5-methyl-2-pyridinyl)-3-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-(5-methyl-2-pyridinyl)-3-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 57345624) is 5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-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-(5-methyl-2-pyridinyl)-3-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-(5-methyl-2-pyridinyl)-3-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 Cc1ccc(-c2ccc(COc3c4cc(CCN)cc3Cc3cc(CCN)cc(c3O)Cc3cc(CCN)cc(c3OCc3ccc(-c5ccc(C)cn5)nc3)Cc3cc(CCN)cc(c3O)C4)cn2)nc1.
What is the InChIKey of 5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-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 KRRWLCGAEWPQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H64N8O4/c1-37-3-7-53(65-31-37)55-9-5-43(33-67-55)35-71-59-49-23-41(13-17-63)24-50(59)28-46-20-40(12-16-62)22-48(58(46)70)30-52-26-42(14-18-64)25-51(29-47-21-39(11-15-61)19-45(27-49)57(47)69)60(52)72-36-44-6-10-56(68-34-44)54-8-4-38(2)32-66-54/h3-10,19-26,31-34,69-70H,11-18,27-30,35-36,61-64H2,1-2H3.
What are the key properties of 5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-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-(5-methyl-2-pyridinyl)-3-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-(5-methyl-2-pyridinyl)-3-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 57345624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).