26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol

C52H44N4O4 — CID 12022445

IUPAC26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
SMILESCc1cccc(-c2cccc(COc3c4cccc3Cc3cccc(c3O)Cc3cccc(c3OCc3cccc(-c5cccc(C)n5)n3)Cc3cccc(c3O)C4)n2)n1
InChIInChI=1S/C52H44N4O4/c1-33-11-3-23-45(53-33)47-25-9-21-43(55-47)31-59-51-39-17-7-18-40(51)28-36-14-6-16-38(50(36)58)30-42-20-8-19-41(29-37-15-5-13-35(27-39)49(37)57)52(42)60-32-44-22-10-26-48(56-44)46-24-4-12-34(2)54-46/h3-26,57-58H,27-32H2,1-2H3
InChIKeyPVIVCEOBKFUUEL-UHFFFAOYSA-N
MW788.95 g/mol
LogP10.46
Rot. Bonds8

About 26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol

26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol (PubChem CID 12022445) has the molecular formula C52H44N4O4 and a molecular weight of 788.95 g/mol. Its IUPAC name is 26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol.

Molecular Properties

Compound Name26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
PubChem CID12022445
Molecular FormulaC52H44N4O4
Molecular Weight788.95 g/mol
Exact Mass788.34
IUPAC Name26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
SMILESCc1cccc(-c2cccc(COc3c4cccc3Cc3cccc(c3O)Cc3cccc(c3OCc3cccc(-c5cccc(C)n5)n3)Cc3cccc(c3O)C4)n2)n1
InChIInChI=1S/C52H44N4O4/c1-33-11-3-23-45(53-33)47-25-9-21-43(55-47)31-59-51-39-17-7-18-40(51)28-36-14-6-16-38(50(36)58)30-42-20-8-19-41(29-37-15-5-13-35(27-39)49(37)57)52(42)60-32-44-22-10-26-48(56-44)46-24-4-12-34(2)54-46/h3-26,57-58H,27-32H2,1-2H3
InChIKeyPVIVCEOBKFUUEL-UHFFFAOYSA-N
XLogP10.46
TPSA110.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.95
LogP ≤ 510.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol?
The IUPAC name of 26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol (CID 12022445) is 26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol.
What is the SMILES notation for 26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol?
The canonical SMILES for 26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol is Cc1cccc(-c2cccc(COc3c4cccc3Cc3cccc(c3O)Cc3cccc(c3OCc3cccc(-c5cccc(C)n5)n3)Cc3cccc(c3O)C4)n2)n1.
What is the InChIKey of 26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol?
The InChIKey is PVIVCEOBKFUUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N4O4/c1-33-11-3-23-45(53-33)47-25-9-21-43(55-47)31-59-51-39-17-7-18-40(51)28-36-14-6-16-38(50(36)58)30-42-20-8-19-41(29-37-15-5-13-35(27-39)49(37)57)52(42)60-32-44-22-10-26-48(56-44)46-24-4-12-34(2)54-46/h3-26,57-58H,27-32H2,1-2H3.
What are the key properties of 26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol?
26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol has a molecular weight of 788.95 g/mol, XLogP of 10.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol is sourced from PubChem (CID 12022445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).