14,30,35,41-tetramethyl-1,11,14,17,27,30,35,41-octazapentacyclo[25.5.5.511,17.14,8.120,24]tetratetraconta-4(44),5,7,20,22,24(38)-hexaene-38,44-diol

C40H68N8O2 — CID 10652251

IUPAC14,30,35,41-tetramethyl-1,11,14,17,27,30,35,41-octazapentacyclo[25.5.5.511,17.14,8.120,24]tetratetraconta-4(44),5,7,20,22,24(38)-hexaene-38,44-diol
SMILESCN1CCN2CCc3cccc(c3O)CCN3CCN(C)CCN(CCc4cccc(c4O)CCN(CC1)CCN(C)CC2)CCN(C)CC3
InChIInChI=1S/C40H68N8O2/c1-41-19-27-45-15-11-35-7-5-9-37(39(35)49)13-17-47-31-23-43(3)24-32-48(34-26-44(4)25-33-47)18-14-38-10-6-8-36(40(38)50)12-16-46(28-20-41)30-22-42(2)21-29-45/h5-10,49-50H,11-34H2,1-4H3
InChIKeyDFPYBPQBEPUFAZ-UHFFFAOYSA-N
MW693.04 g/mol
LogP1.94
Rot. Bonds

About 14,30,35,41-tetramethyl-1,11,14,17,27,30,35,41-octazapentacyclo[25.5.5.511,17.14,8.120,24]tetratetraconta-4(44),5,7,20,22,24(38)-hexaene-38,44-diol

14,30,35,41-tetramethyl-1,11,14,17,27,30,35,41-octazapentacyclo[25.5.5.511,17.14,8.120,24]tetratetraconta-4(44),5,7,20,22,24(38)-hexaene-38,44-diol (PubChem CID 10652251) has the molecular formula C40H68N8O2 and a molecular weight of 693.04 g/mol. Its IUPAC name is 14,30,35,41-tetramethyl-1,11,14,17,27,30,35,41-octazapentacyclo[25.5.5.511,17.14,8.120,24]tetratetraconta-4(44),5,7,20,22,24(38)-hexaene-38,44-diol.

Molecular Properties

Compound Name14,30,35,41-tetramethyl-1,11,14,17,27,30,35,41-octazapentacyclo[25.5.5.511,17.14,8.120,24]tetratetraconta-4(44),5,7,20,22,24(38)-hexaene-38,44-diol
PubChem CID10652251
Molecular FormulaC40H68N8O2
Molecular Weight693.04 g/mol
Exact Mass692.55
IUPAC Name14,30,35,41-tetramethyl-1,11,14,17,27,30,35,41-octazapentacyclo[25.5.5.511,17.14,8.120,24]tetratetraconta-4(44),5,7,20,22,24(38)-hexaene-38,44-diol
SMILESCN1CCN2CCc3cccc(c3O)CCN3CCN(C)CCN(CCc4cccc(c4O)CCN(CC1)CCN(C)CC2)CCN(C)CC3
InChIInChI=1S/C40H68N8O2/c1-41-19-27-45-15-11-35-7-5-9-37(39(35)49)13-17-47-31-23-43(3)24-32-48(34-26-44(4)25-33-47)18-14-38-10-6-8-36(40(38)50)12-16-46(28-20-41)30-22-42(2)21-29-45/h5-10,49-50H,11-34H2,1-4H3
InChIKeyDFPYBPQBEPUFAZ-UHFFFAOYSA-N
XLogP1.94
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.04
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 14,30,35,41-tetramethyl-1,11,14,17,27,30,35,41-octazapentacyclo[25.5.5.511,17.14,8.120,24]tetratetraconta-4(44),5,7,20,22,24(38)-hexaene-38,44-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,30,35,41-tetramethyl-1,11,14,17,27,30,35,41-octazapentacyclo[25.5.5.511,17.14,8.120,24]tetratetraconta-4(44),5,7,20,22,24(38)-hexaene-38,44-diol?
The IUPAC name of 14,30,35,41-tetramethyl-1,11,14,17,27,30,35,41-octazapentacyclo[25.5.5.511,17.14,8.120,24]tetratetraconta-4(44),5,7,20,22,24(38)-hexaene-38,44-diol (CID 10652251) is 14,30,35,41-tetramethyl-1,11,14,17,27,30,35,41-octazapentacyclo[25.5.5.511,17.14,8.120,24]tetratetraconta-4(44),5,7,20,22,24(38)-hexaene-38,44-diol.
What is the SMILES notation for 14,30,35,41-tetramethyl-1,11,14,17,27,30,35,41-octazapentacyclo[25.5.5.511,17.14,8.120,24]tetratetraconta-4(44),5,7,20,22,24(38)-hexaene-38,44-diol?
The canonical SMILES for 14,30,35,41-tetramethyl-1,11,14,17,27,30,35,41-octazapentacyclo[25.5.5.511,17.14,8.120,24]tetratetraconta-4(44),5,7,20,22,24(38)-hexaene-38,44-diol is CN1CCN2CCc3cccc(c3O)CCN3CCN(C)CCN(CCc4cccc(c4O)CCN(CC1)CCN(C)CC2)CCN(C)CC3.
What is the InChIKey of 14,30,35,41-tetramethyl-1,11,14,17,27,30,35,41-octazapentacyclo[25.5.5.511,17.14,8.120,24]tetratetraconta-4(44),5,7,20,22,24(38)-hexaene-38,44-diol?
The InChIKey is DFPYBPQBEPUFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H68N8O2/c1-41-19-27-45-15-11-35-7-5-9-37(39(35)49)13-17-47-31-23-43(3)24-32-48(34-26-44(4)25-33-47)18-14-38-10-6-8-36(40(38)50)12-16-46(28-20-41)30-22-42(2)21-29-45/h5-10,49-50H,11-34H2,1-4H3.
What are the key properties of 14,30,35,41-tetramethyl-1,11,14,17,27,30,35,41-octazapentacyclo[25.5.5.511,17.14,8.120,24]tetratetraconta-4(44),5,7,20,22,24(38)-hexaene-38,44-diol?
14,30,35,41-tetramethyl-1,11,14,17,27,30,35,41-octazapentacyclo[25.5.5.511,17.14,8.120,24]tetratetraconta-4(44),5,7,20,22,24(38)-hexaene-38,44-diol has a molecular weight of 693.04 g/mol, XLogP of 1.94, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 14,30,35,41-tetramethyl-1,11,14,17,27,30,35,41-octazapentacyclo[25.5.5.511,17.14,8.120,24]tetratetraconta-4(44),5,7,20,22,24(38)-hexaene-38,44-diol is sourced from PubChem (CID 10652251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).