10,24-ditert-butyl-3,6-dimethyl-3,6,14,17,20-pentazatricyclo[20.3.1.18,12]heptacosa-1(26),8(27),9,11,13,20,22,24-octaene-26,27-diol

C32H49N5O2 — CID 136778143

IUPAC10,24-ditert-butyl-3,6-dimethyl-3,6,14,17,20-pentazatricyclo[20.3.1.18,12]heptacosa-1(26),8(27),9,11,13,20,22,24-octaene-26,27-diol
SMILESCN1CCN(C)Cc2cc(C(C)(C)C)cc(c2O)/C=N\CCNCC/N=C\c2cc(C(C)(C)C)cc(c2O)C1
InChIInChI=1S/C32H49N5O2/c1-31(2,3)27-15-23-19-34-11-9-33-10-12-35-20-24-16-28(32(4,5)6)18-26(30(24)39)22-37(8)14-13-36(7)21-25(17-27)29(23)38/h15-20,33,38-39H,9-14,21-22H2,1-8H3/b34-19-,35-20-
InChIKeyGZKMDFOJZUSVHH-PDHAQUIHSA-N
MW535.78 g/mol
LogP4.70
Rot. Bonds

About 10,24-ditert-butyl-3,6-dimethyl-3,6,14,17,20-pentazatricyclo[20.3.1.18,12]heptacosa-1(26),8(27),9,11,13,20,22,24-octaene-26,27-diol

10,24-ditert-butyl-3,6-dimethyl-3,6,14,17,20-pentazatricyclo[20.3.1.18,12]heptacosa-1(26),8(27),9,11,13,20,22,24-octaene-26,27-diol (PubChem CID 136778143) has the molecular formula C32H49N5O2 and a molecular weight of 535.78 g/mol. Its IUPAC name is 10,24-ditert-butyl-3,6-dimethyl-3,6,14,17,20-pentazatricyclo[20.3.1.18,12]heptacosa-1(26),8(27),9,11,13,20,22,24-octaene-26,27-diol.

Molecular Properties

Compound Name10,24-ditert-butyl-3,6-dimethyl-3,6,14,17,20-pentazatricyclo[20.3.1.18,12]heptacosa-1(26),8(27),9,11,13,20,22,24-octaene-26,27-diol
PubChem CID136778143
Molecular FormulaC32H49N5O2
Molecular Weight535.78 g/mol
Exact Mass535.39
IUPAC Name10,24-ditert-butyl-3,6-dimethyl-3,6,14,17,20-pentazatricyclo[20.3.1.18,12]heptacosa-1(26),8(27),9,11,13,20,22,24-octaene-26,27-diol
SMILESCN1CCN(C)Cc2cc(C(C)(C)C)cc(c2O)/C=N\CCNCC/N=C\c2cc(C(C)(C)C)cc(c2O)C1
InChIInChI=1S/C32H49N5O2/c1-31(2,3)27-15-23-19-34-11-9-33-10-12-35-20-24-16-28(32(4,5)6)18-26(30(24)39)22-37(8)14-13-36(7)21-25(17-27)29(23)38/h15-20,33,38-39H,9-14,21-22H2,1-8H3/b34-19-,35-20-
InChIKeyGZKMDFOJZUSVHH-PDHAQUIHSA-N
XLogP4.70
TPSA83.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.78
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 10,24-ditert-butyl-3,6-dimethyl-3,6,14,17,20-pentazatricyclo[20.3.1.18,12]heptacosa-1(26),8(27),9,11,13,20,22,24-octaene-26,27-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,24-ditert-butyl-3,6-dimethyl-3,6,14,17,20-pentazatricyclo[20.3.1.18,12]heptacosa-1(26),8(27),9,11,13,20,22,24-octaene-26,27-diol?
The IUPAC name of 10,24-ditert-butyl-3,6-dimethyl-3,6,14,17,20-pentazatricyclo[20.3.1.18,12]heptacosa-1(26),8(27),9,11,13,20,22,24-octaene-26,27-diol (CID 136778143) is 10,24-ditert-butyl-3,6-dimethyl-3,6,14,17,20-pentazatricyclo[20.3.1.18,12]heptacosa-1(26),8(27),9,11,13,20,22,24-octaene-26,27-diol.
What is the SMILES notation for 10,24-ditert-butyl-3,6-dimethyl-3,6,14,17,20-pentazatricyclo[20.3.1.18,12]heptacosa-1(26),8(27),9,11,13,20,22,24-octaene-26,27-diol?
The canonical SMILES for 10,24-ditert-butyl-3,6-dimethyl-3,6,14,17,20-pentazatricyclo[20.3.1.18,12]heptacosa-1(26),8(27),9,11,13,20,22,24-octaene-26,27-diol is CN1CCN(C)Cc2cc(C(C)(C)C)cc(c2O)/C=N\CCNCC/N=C\c2cc(C(C)(C)C)cc(c2O)C1.
What is the InChIKey of 10,24-ditert-butyl-3,6-dimethyl-3,6,14,17,20-pentazatricyclo[20.3.1.18,12]heptacosa-1(26),8(27),9,11,13,20,22,24-octaene-26,27-diol?
The InChIKey is GZKMDFOJZUSVHH-PDHAQUIHSA-N. The full InChI is InChI=1S/C32H49N5O2/c1-31(2,3)27-15-23-19-34-11-9-33-10-12-35-20-24-16-28(32(4,5)6)18-26(30(24)39)22-37(8)14-13-36(7)21-25(17-27)29(23)38/h15-20,33,38-39H,9-14,21-22H2,1-8H3/b34-19-,35-20-.
What are the key properties of 10,24-ditert-butyl-3,6-dimethyl-3,6,14,17,20-pentazatricyclo[20.3.1.18,12]heptacosa-1(26),8(27),9,11,13,20,22,24-octaene-26,27-diol?
10,24-ditert-butyl-3,6-dimethyl-3,6,14,17,20-pentazatricyclo[20.3.1.18,12]heptacosa-1(26),8(27),9,11,13,20,22,24-octaene-26,27-diol has a molecular weight of 535.78 g/mol, XLogP of 4.70, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10,24-ditert-butyl-3,6-dimethyl-3,6,14,17,20-pentazatricyclo[20.3.1.18,12]heptacosa-1(26),8(27),9,11,13,20,22,24-octaene-26,27-diol is sourced from PubChem (CID 136778143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).