13,27-ditert-butyl-6,20-dimethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-diol

C34H58N6O2 — CID 157161281

About 13,27-ditert-butyl-6,20-dimethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-diol

13,27-ditert-butyl-6,20-dimethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-diol (PubChem CID 157161281) has the molecular formula C34H58N6O2 and a molecular weight of 582.88 g/mol. Its IUPAC name is 13,27-ditert-butyl-6,20-dimethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-diol.

Molecular Properties

• Compound Name: 13,27-ditert-butyl-6,20-dimethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-diol
• PubChem CID: 157161281
• Molecular Formula: C34H58N6O2
• Molecular Weight: 582.88 g/mol
• Exact Mass: 582.46
• IUPAC Name: 13,27-ditert-butyl-6,20-dimethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-diol
• SMILES: CN1CCNCc2cc(C(C)(C)C)cc(c2O)CNCCN(C)CCNCc2cc(C(C)(C)C)cc(c2O)CNCC1
• InChI: InChI=1S/C34H58N6O2/c1-33(2,3)29-17-25-21-35-9-13-39(7)15-11-37-23-27-19-30(34(4,5)6)20-28(32(27)42)24-38-12-16-40(8)14-10-36-22-26(18-29)31(25)41/h17-20,35-38,41-42H,9-16,21-24H2,1-8H3
• InChIKey: GYIOVWIJXQLCGU-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 95.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.88
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13,27-ditert-butyl-6,20-dimethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-diol?

The IUPAC name of 13,27-ditert-butyl-6,20-dimethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-diol (CID 157161281) is 13,27-ditert-butyl-6,20-dimethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-diol.

What is the SMILES notation for 13,27-ditert-butyl-6,20-dimethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-diol?

The canonical SMILES for 13,27-ditert-butyl-6,20-dimethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-diol is CN1CCNCc2cc(C(C)(C)C)cc(c2O)CNCCN(C)CCNCc2cc(C(C)(C)C)cc(c2O)CNCC1.

What is the InChIKey of 13,27-ditert-butyl-6,20-dimethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-diol?

The InChIKey is GYIOVWIJXQLCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58N6O2/c1-33(2,3)29-17-25-21-35-9-13-39(7)15-11-37-23-27-19-30(34(4,5)6)20-28(32(27)42)24-38-12-16-40(8)14-10-36-22-26(18-29)31(25)41/h17-20,35-38,41-42H,9-16,21-24H2,1-8H3.

What are the key properties of 13,27-ditert-butyl-6,20-dimethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-diol?

13,27-ditert-butyl-6,20-dimethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-diol has a molecular weight of 582.88 g/mol, XLogP of 3.63, 0 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13,27-ditert-butyl-6,20-dimethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-diol is sourced from PubChem (CID 157161281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).