5,11,17,23-tetratert-butyl-27-[(1-oxidopyridin-1-ium-4-yl)methoxy]-28-(pyridin-4-ylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26-diol

C56H66N2O5 — CID 10010772

About 5,11,17,23-tetratert-butyl-27-[(1-oxidopyridin-1-ium-4-yl)methoxy]-28-(pyridin-4-ylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26-diol

5,11,17,23-tetratert-butyl-27-[(1-oxidopyridin-1-ium-4-yl)methoxy]-28-(pyridin-4-ylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26-diol (PubChem CID 10010772) has the molecular formula C56H66N2O5 and a molecular weight of 847.15 g/mol. Its IUPAC name is 5,11,17,23-tetratert-butyl-27-[(1-oxidopyridin-1-ium-4-yl)methoxy]-28-(pyridin-4-ylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26-diol.

Molecular Properties

• Compound Name: 5,11,17,23-tetratert-butyl-27-[(1-oxidopyridin-1-ium-4-yl)methoxy]-28-(pyridin-4-ylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26-diol
• PubChem CID: 10010772
• Molecular Formula: C56H66N2O5
• Molecular Weight: 847.15 g/mol
• Exact Mass: 846.50
• IUPAC Name: 5,11,17,23-tetratert-butyl-27-[(1-oxidopyridin-1-ium-4-yl)methoxy]-28-(pyridin-4-ylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26-diol
• SMILES: CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCc1ccncc1)Cc1cc(C(C)(C)C)cc(c1OCc1cc[n+]([O-])cc1)Cc1cc(C(C)(C)C)cc(c1O)C2
• InChI: InChI=1S/C56H66N2O5/c1-53(2,3)45-25-37-21-38-26-46(54(4,5)6)28-40(50(38)60)23-42-30-48(56(10,11)12)32-44(52(42)63-34-36-15-19-58(61)20-16-36)24-43-31-47(55(7,8)9)29-41(22-39(27-45)49(37)59)51(43)62-33-35-13-17-57-18-14-35/h13-20,25-32,59-60H,21-24,33-34H2,1-12H3
• InChIKey: CDEKOXCNMYWDLO-UHFFFAOYSA-N
• XLogP: 12.15
• TPSA: 98.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.15
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetratert-butyl-27-[(1-oxidopyridin-1-ium-4-yl)methoxy]-28-(pyridin-4-ylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26-diol?

The IUPAC name of 5,11,17,23-tetratert-butyl-27-[(1-oxidopyridin-1-ium-4-yl)methoxy]-28-(pyridin-4-ylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26-diol (CID 10010772) is 5,11,17,23-tetratert-butyl-27-[(1-oxidopyridin-1-ium-4-yl)methoxy]-28-(pyridin-4-ylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26-diol.

What is the SMILES notation for 5,11,17,23-tetratert-butyl-27-[(1-oxidopyridin-1-ium-4-yl)methoxy]-28-(pyridin-4-ylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26-diol?

The canonical SMILES for 5,11,17,23-tetratert-butyl-27-[(1-oxidopyridin-1-ium-4-yl)methoxy]-28-(pyridin-4-ylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26-diol is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCc1ccncc1)Cc1cc(C(C)(C)C)cc(c1OCc1cc[n+]([O-])cc1)Cc1cc(C(C)(C)C)cc(c1O)C2.

What is the InChIKey of 5,11,17,23-tetratert-butyl-27-[(1-oxidopyridin-1-ium-4-yl)methoxy]-28-(pyridin-4-ylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26-diol?

The InChIKey is CDEKOXCNMYWDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H66N2O5/c1-53(2,3)45-25-37-21-38-26-46(54(4,5)6)28-40(50(38)60)23-42-30-48(56(10,11)12)32-44(52(42)63-34-36-15-19-58(61)20-16-36)24-43-31-47(55(7,8)9)29-41(22-39(27-45)49(37)59)51(43)62-33-35-13-17-57-18-14-35/h13-20,25-32,59-60H,21-24,33-34H2,1-12H3.

What are the key properties of 5,11,17,23-tetratert-butyl-27-[(1-oxidopyridin-1-ium-4-yl)methoxy]-28-(pyridin-4-ylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26-diol?

5,11,17,23-tetratert-butyl-27-[(1-oxidopyridin-1-ium-4-yl)methoxy]-28-(pyridin-4-ylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26-diol has a molecular weight of 847.15 g/mol, XLogP of 12.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11,17,23-tetratert-butyl-27-[(1-oxidopyridin-1-ium-4-yl)methoxy]-28-(pyridin-4-ylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26-diol is sourced from PubChem (CID 10010772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).