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

C39H71NO4 — CID 20600653

IUPAC11,14,16,20,22,28,34-heptamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione
SMILESCC1CCCCCC(C)CC(C)CCCC(C)CC(C)CCC(C)OC(=O)C2CCCN2C(=O)CC2OC(CC1)CCC2C
InChIInChI=1S/C39H71NO4/c1-28-13-9-8-10-14-29(2)25-30(3)15-11-16-31(4)26-32(5)18-21-34(7)43-39(42)36-17-12-24-40(36)38(41)27-37-33(6)20-23-35(44-37)22-19-28/h28-37H,8-27H2,1-7H3
InChIKeyCFCXYDMEMSMZQH-UHFFFAOYSA-N
MW618.00 g/mol
LogP10.14
Rot. Bonds

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

11,14,16,20,22,28,34-heptamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione (PubChem CID 20600653) has the molecular formula C39H71NO4 and a molecular weight of 618.00 g/mol. Its IUPAC name is 11,14,16,20,22,28,34-heptamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione.

Molecular Properties

Compound Name11,14,16,20,22,28,34-heptamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione
PubChem CID20600653
Molecular FormulaC39H71NO4
Molecular Weight618.00 g/mol
Exact Mass617.54
IUPAC Name11,14,16,20,22,28,34-heptamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione
SMILESCC1CCCCCC(C)CC(C)CCCC(C)CC(C)CCC(C)OC(=O)C2CCCN2C(=O)CC2OC(CC1)CCC2C
InChIInChI=1S/C39H71NO4/c1-28-13-9-8-10-14-29(2)25-30(3)15-11-16-31(4)26-32(5)18-21-34(7)43-39(42)36-17-12-24-40(36)38(41)27-37-33(6)20-23-35(44-37)22-19-28/h28-37H,8-27H2,1-7H3
InChIKeyCFCXYDMEMSMZQH-UHFFFAOYSA-N
XLogP10.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.00
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11,14,16,20,22,28,34-heptamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione?
The IUPAC name of 11,14,16,20,22,28,34-heptamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione (CID 20600653) is 11,14,16,20,22,28,34-heptamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione.
What is the SMILES notation for 11,14,16,20,22,28,34-heptamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione?
The canonical SMILES for 11,14,16,20,22,28,34-heptamethyl-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)OC(=O)C2CCCN2C(=O)CC2OC(CC1)CCC2C.
What is the InChIKey of 11,14,16,20,22,28,34-heptamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione?
The InChIKey is CFCXYDMEMSMZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H71NO4/c1-28-13-9-8-10-14-29(2)25-30(3)15-11-16-31(4)26-32(5)18-21-34(7)43-39(42)36-17-12-24-40(36)38(41)27-37-33(6)20-23-35(44-37)22-19-28/h28-37H,8-27H2,1-7H3.
What are the key properties of 11,14,16,20,22,28,34-heptamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione?
11,14,16,20,22,28,34-heptamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione has a molecular weight of 618.00 g/mol, XLogP of 10.14, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,14,16,20,22,28,34-heptamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione is sourced from PubChem (CID 20600653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).