14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),12,14,16(32),27(31),28-hexaene-31,32-diol

C36H56N4O2 — CID 118303430

IUPAC14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),12,14,16(32),27(31),28-hexaene-31,32-diol
SMILESCC(C)(C)c1cc2c(O)c(c1)CNC1CCCCC1NCc1cc(C(C)(C)C)cc(c1O)CNC1CCCCC1NC2
InChIInChI=1S/C36H56N4O2/c1-35(2,3)27-15-23-19-37-29-11-7-9-13-31(29)39-21-25-17-28(36(4,5)6)18-26(34(25)42)22-40-32-14-10-8-12-30(32)38-20-24(16-27)33(23)41/h15-18,29-32,37-42H,7-14,19-22H2,1-6H3
InChIKeyYGRPSWPKOYDFME-UHFFFAOYSA-N
MW576.87 g/mol
LogP6.39
Rot. Bonds

About 14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),12,14,16(32),27(31),28-hexaene-31,32-diol

14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),12,14,16(32),27(31),28-hexaene-31,32-diol (PubChem CID 118303430) has the molecular formula C36H56N4O2 and a molecular weight of 576.87 g/mol. Its IUPAC name is 14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),12,14,16(32),27(31),28-hexaene-31,32-diol.

Molecular Properties

Compound Name14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),12,14,16(32),27(31),28-hexaene-31,32-diol
PubChem CID118303430
Molecular FormulaC36H56N4O2
Molecular Weight576.87 g/mol
Exact Mass576.44
IUPAC Name14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),12,14,16(32),27(31),28-hexaene-31,32-diol
SMILESCC(C)(C)c1cc2c(O)c(c1)CNC1CCCCC1NCc1cc(C(C)(C)C)cc(c1O)CNC1CCCCC1NC2
InChIInChI=1S/C36H56N4O2/c1-35(2,3)27-15-23-19-37-29-11-7-9-13-31(29)39-21-25-17-28(36(4,5)6)18-26(34(25)42)22-40-32-14-10-8-12-30(32)38-20-24(16-27)33(23)41/h15-18,29-32,37-42H,7-14,19-22H2,1-6H3
InChIKeyYGRPSWPKOYDFME-UHFFFAOYSA-N
XLogP6.39
TPSA88.58 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500576.87
LogP ≤ 56.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),12,14,16(32),27(31),28-hexaene-31,32-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),12,14,16(32),27(31),28-hexaene-31,32-diol?
The IUPAC name of 14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),12,14,16(32),27(31),28-hexaene-31,32-diol (CID 118303430) is 14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),12,14,16(32),27(31),28-hexaene-31,32-diol.
What is the SMILES notation for 14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),12,14,16(32),27(31),28-hexaene-31,32-diol?
The canonical SMILES for 14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),12,14,16(32),27(31),28-hexaene-31,32-diol is CC(C)(C)c1cc2c(O)c(c1)CNC1CCCCC1NCc1cc(C(C)(C)C)cc(c1O)CNC1CCCCC1NC2.
What is the InChIKey of 14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),12,14,16(32),27(31),28-hexaene-31,32-diol?
The InChIKey is YGRPSWPKOYDFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N4O2/c1-35(2,3)27-15-23-19-37-29-11-7-9-13-31(29)39-21-25-17-28(36(4,5)6)18-26(34(25)42)22-40-32-14-10-8-12-30(32)38-20-24(16-27)33(23)41/h15-18,29-32,37-42H,7-14,19-22H2,1-6H3.
What are the key properties of 14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),12,14,16(32),27(31),28-hexaene-31,32-diol?
14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),12,14,16(32),27(31),28-hexaene-31,32-diol has a molecular weight of 576.87 g/mol, XLogP of 6.39, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),12,14,16(32),27(31),28-hexaene-31,32-diol is sourced from PubChem (CID 118303430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).