11-tert-butyl-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione

C42H77NO4 — CID 20624708

IUPAC11-tert-butyl-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione
SMILESCC1CCCCCC(C)CC(C)CCCC(C)CC(C)CCC(C(C)(C)C)OC(=O)C2CCCN2C(=O)CC2OC(CC1)CCC2C
InChIInChI=1S/C42H77NO4/c1-30-15-11-10-12-16-31(2)27-32(3)17-13-18-33(4)28-34(5)21-25-39(42(7,8)9)47-41(45)37-19-14-26-43(37)40(44)29-38-35(6)22-24-36(46-38)23-20-30/h30-39H,10-29H2,1-9H3
InChIKeyNPDMJGLCFUAPCA-UHFFFAOYSA-N
MW660.08 g/mol
LogP11.16
Rot. Bonds

About 11-tert-butyl-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione

11-tert-butyl-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione (PubChem CID 20624708) has the molecular formula C42H77NO4 and a molecular weight of 660.08 g/mol. Its IUPAC name is 11-tert-butyl-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione.

Molecular Properties

Compound Name11-tert-butyl-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione
PubChem CID20624708
Molecular FormulaC42H77NO4
Molecular Weight660.08 g/mol
Exact Mass659.59
IUPAC Name11-tert-butyl-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione
SMILESCC1CCCCCC(C)CC(C)CCCC(C)CC(C)CCC(C(C)(C)C)OC(=O)C2CCCN2C(=O)CC2OC(CC1)CCC2C
InChIInChI=1S/C42H77NO4/c1-30-15-11-10-12-16-31(2)27-32(3)17-13-18-33(4)28-34(5)21-25-39(42(7,8)9)47-41(45)37-19-14-26-43(37)40(44)29-38-35(6)22-24-36(46-38)23-20-30/h30-39H,10-29H2,1-9H3
InChIKeyNPDMJGLCFUAPCA-UHFFFAOYSA-N
XLogP11.16
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.08
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione?
The IUPAC name of 11-tert-butyl-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione (CID 20624708) is 11-tert-butyl-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione.
What is the SMILES notation for 11-tert-butyl-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione?
The canonical SMILES for 11-tert-butyl-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione is CC1CCCCCC(C)CC(C)CCCC(C)CC(C)CCC(C(C)(C)C)OC(=O)C2CCCN2C(=O)CC2OC(CC1)CCC2C.
What is the InChIKey of 11-tert-butyl-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione?
The InChIKey is NPDMJGLCFUAPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H77NO4/c1-30-15-11-10-12-16-31(2)27-32(3)17-13-18-33(4)28-34(5)21-25-39(42(7,8)9)47-41(45)37-19-14-26-43(37)40(44)29-38-35(6)22-24-36(46-38)23-20-30/h30-39H,10-29H2,1-9H3.
What are the key properties of 11-tert-butyl-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione?
11-tert-butyl-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione has a molecular weight of 660.08 g/mol, XLogP of 11.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione is sourced from PubChem (CID 20624708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).