11,23-ditert-butyl-2,5,5,8,14,17,17,20-octamethyl-3,7,15-triazatricyclo[19.3.1.19,13]hexacosa-1(24),9,11,13(26),21(25),22-hexaene-25,26-diol

C39H65N3O2 — CID 157172735

IUPAC11,23-ditert-butyl-2,5,5,8,14,17,17,20-octamethyl-3,7,15-triazatricyclo[19.3.1.19,13]hexacosa-1(24),9,11,13(26),21(25),22-hexaene-25,26-diol
SMILESCC1CCC(C)(C)CNC(C)c2cc(C(C)(C)C)cc(c2O)C(C)NCC(C)(C)CNC(C)c2cc(C(C)(C)C)cc1c2O
InChIInChI=1S/C39H65N3O2/c1-24-15-16-38(11,12)21-40-26(3)32-19-29(37(8,9)10)20-33(35(32)44)27(4)42-23-39(13,14)22-41-25(2)31-18-28(36(5,6)7)17-30(24)34(31)43/h17-20,24-27,40-44H,15-16,21-23H2,1-14H3
InChIKeyVUBXWMGHWQUPDL-UHFFFAOYSA-N
MW607.97 g/mol
LogP9.29
Rot. Bonds

About 11,23-ditert-butyl-2,5,5,8,14,17,17,20-octamethyl-3,7,15-triazatricyclo[19.3.1.19,13]hexacosa-1(24),9,11,13(26),21(25),22-hexaene-25,26-diol

11,23-ditert-butyl-2,5,5,8,14,17,17,20-octamethyl-3,7,15-triazatricyclo[19.3.1.19,13]hexacosa-1(24),9,11,13(26),21(25),22-hexaene-25,26-diol (PubChem CID 157172735) has the molecular formula C39H65N3O2 and a molecular weight of 607.97 g/mol. Its IUPAC name is 11,23-ditert-butyl-2,5,5,8,14,17,17,20-octamethyl-3,7,15-triazatricyclo[19.3.1.19,13]hexacosa-1(24),9,11,13(26),21(25),22-hexaene-25,26-diol.

Molecular Properties

Compound Name11,23-ditert-butyl-2,5,5,8,14,17,17,20-octamethyl-3,7,15-triazatricyclo[19.3.1.19,13]hexacosa-1(24),9,11,13(26),21(25),22-hexaene-25,26-diol
PubChem CID157172735
Molecular FormulaC39H65N3O2
Molecular Weight607.97 g/mol
Exact Mass607.51
IUPAC Name11,23-ditert-butyl-2,5,5,8,14,17,17,20-octamethyl-3,7,15-triazatricyclo[19.3.1.19,13]hexacosa-1(24),9,11,13(26),21(25),22-hexaene-25,26-diol
SMILESCC1CCC(C)(C)CNC(C)c2cc(C(C)(C)C)cc(c2O)C(C)NCC(C)(C)CNC(C)c2cc(C(C)(C)C)cc1c2O
InChIInChI=1S/C39H65N3O2/c1-24-15-16-38(11,12)21-40-26(3)32-19-29(37(8,9)10)20-33(35(32)44)27(4)42-23-39(13,14)22-41-25(2)31-18-28(36(5,6)7)17-30(24)34(31)43/h17-20,24-27,40-44H,15-16,21-23H2,1-14H3
InChIKeyVUBXWMGHWQUPDL-UHFFFAOYSA-N
XLogP9.29
TPSA76.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.97
LogP ≤ 59.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 11,23-ditert-butyl-2,5,5,8,14,17,17,20-octamethyl-3,7,15-triazatricyclo[19.3.1.19,13]hexacosa-1(24),9,11,13(26),21(25),22-hexaene-25,26-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11,23-ditert-butyl-2,5,5,8,14,17,17,20-octamethyl-3,7,15-triazatricyclo[19.3.1.19,13]hexacosa-1(24),9,11,13(26),21(25),22-hexaene-25,26-diol?
The IUPAC name of 11,23-ditert-butyl-2,5,5,8,14,17,17,20-octamethyl-3,7,15-triazatricyclo[19.3.1.19,13]hexacosa-1(24),9,11,13(26),21(25),22-hexaene-25,26-diol (CID 157172735) is 11,23-ditert-butyl-2,5,5,8,14,17,17,20-octamethyl-3,7,15-triazatricyclo[19.3.1.19,13]hexacosa-1(24),9,11,13(26),21(25),22-hexaene-25,26-diol.
What is the SMILES notation for 11,23-ditert-butyl-2,5,5,8,14,17,17,20-octamethyl-3,7,15-triazatricyclo[19.3.1.19,13]hexacosa-1(24),9,11,13(26),21(25),22-hexaene-25,26-diol?
The canonical SMILES for 11,23-ditert-butyl-2,5,5,8,14,17,17,20-octamethyl-3,7,15-triazatricyclo[19.3.1.19,13]hexacosa-1(24),9,11,13(26),21(25),22-hexaene-25,26-diol is CC1CCC(C)(C)CNC(C)c2cc(C(C)(C)C)cc(c2O)C(C)NCC(C)(C)CNC(C)c2cc(C(C)(C)C)cc1c2O.
What is the InChIKey of 11,23-ditert-butyl-2,5,5,8,14,17,17,20-octamethyl-3,7,15-triazatricyclo[19.3.1.19,13]hexacosa-1(24),9,11,13(26),21(25),22-hexaene-25,26-diol?
The InChIKey is VUBXWMGHWQUPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H65N3O2/c1-24-15-16-38(11,12)21-40-26(3)32-19-29(37(8,9)10)20-33(35(32)44)27(4)42-23-39(13,14)22-41-25(2)31-18-28(36(5,6)7)17-30(24)34(31)43/h17-20,24-27,40-44H,15-16,21-23H2,1-14H3.
What are the key properties of 11,23-ditert-butyl-2,5,5,8,14,17,17,20-octamethyl-3,7,15-triazatricyclo[19.3.1.19,13]hexacosa-1(24),9,11,13(26),21(25),22-hexaene-25,26-diol?
11,23-ditert-butyl-2,5,5,8,14,17,17,20-octamethyl-3,7,15-triazatricyclo[19.3.1.19,13]hexacosa-1(24),9,11,13(26),21(25),22-hexaene-25,26-diol has a molecular weight of 607.97 g/mol, XLogP of 9.29, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11,23-ditert-butyl-2,5,5,8,14,17,17,20-octamethyl-3,7,15-triazatricyclo[19.3.1.19,13]hexacosa-1(24),9,11,13(26),21(25),22-hexaene-25,26-diol is sourced from PubChem (CID 157172735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).