21-oxa-5,8,18,24,34,37-hexazanonacyclo[20.16.0.03,20.04,17.06,15.07,12.025,38.027,36.030,35]octatriaconta-1(38),3,5,7(12),8,10,13,15,17,19,22,24,26,28,30(35),31,33,36-octadecaen-2-one

C31H14N6O2 — CID 121460990

IUPAC21-oxa-5,8,18,24,34,37-hexazanonacyclo[20.16.0.03,20.04,17.06,15.07,12.025,38.027,36.030,35]octatriaconta-1(38),3,5,7(12),8,10,13,15,17,19,22,24,26,28,30(35),31,33,36-octadecaen-2-one
SMILESO=c1c2c(cnc3cc4ccc5cccnc5c4nc32)oc2cnc3cc4ccc5cccnc5c4nc3c12
InChIInChI=1S/C31H14N6O2/c38-31-23-21(13-34-19-11-17-7-5-15-3-1-9-32-25(15)27(17)36-29(19)23)39-22-14-35-20-12-18-8-6-16-4-2-10-33-26(16)28(18)37-30(20)24(22)31/h1-14H
InChIKeyXZMOWWDTRKBACA-UHFFFAOYSA-N
MW502.49 g/mol
LogP6.24
Rot. Bonds

About 21-oxa-5,8,18,24,34,37-hexazanonacyclo[20.16.0.03,20.04,17.06,15.07,12.025,38.027,36.030,35]octatriaconta-1(38),3,5,7(12),8,10,13,15,17,19,22,24,26,28,30(35),31,33,36-octadecaen-2-one

21-oxa-5,8,18,24,34,37-hexazanonacyclo[20.16.0.03,20.04,17.06,15.07,12.025,38.027,36.030,35]octatriaconta-1(38),3,5,7(12),8,10,13,15,17,19,22,24,26,28,30(35),31,33,36-octadecaen-2-one (PubChem CID 121460990) has the molecular formula C31H14N6O2 and a molecular weight of 502.49 g/mol. Its IUPAC name is 21-oxa-5,8,18,24,34,37-hexazanonacyclo[20.16.0.03,20.04,17.06,15.07,12.025,38.027,36.030,35]octatriaconta-1(38),3,5,7(12),8,10,13,15,17,19,22,24,26,28,30(35),31,33,36-octadecaen-2-one.

Molecular Properties

Compound Name21-oxa-5,8,18,24,34,37-hexazanonacyclo[20.16.0.03,20.04,17.06,15.07,12.025,38.027,36.030,35]octatriaconta-1(38),3,5,7(12),8,10,13,15,17,19,22,24,26,28,30(35),31,33,36-octadecaen-2-one
PubChem CID121460990
Molecular FormulaC31H14N6O2
Molecular Weight502.49 g/mol
Exact Mass502.12
IUPAC Name21-oxa-5,8,18,24,34,37-hexazanonacyclo[20.16.0.03,20.04,17.06,15.07,12.025,38.027,36.030,35]octatriaconta-1(38),3,5,7(12),8,10,13,15,17,19,22,24,26,28,30(35),31,33,36-octadecaen-2-one
SMILESO=c1c2c(cnc3cc4ccc5cccnc5c4nc32)oc2cnc3cc4ccc5cccnc5c4nc3c12
InChIInChI=1S/C31H14N6O2/c38-31-23-21(13-34-19-11-17-7-5-15-3-1-9-32-25(15)27(17)36-29(19)23)39-22-14-35-20-12-18-8-6-16-4-2-10-33-26(16)28(18)37-30(20)24(22)31/h1-14H
InChIKeyXZMOWWDTRKBACA-UHFFFAOYSA-N
XLogP6.24
TPSA107.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.49
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 21-oxa-5,8,18,24,34,37-hexazanonacyclo[20.16.0.03,20.04,17.06,15.07,12.025,38.027,36.030,35]octatriaconta-1(38),3,5,7(12),8,10,13,15,17,19,22,24,26,28,30(35),31,33,36-octadecaen-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 21-oxa-5,8,18,24,34,37-hexazanonacyclo[20.16.0.03,20.04,17.06,15.07,12.025,38.027,36.030,35]octatriaconta-1(38),3,5,7(12),8,10,13,15,17,19,22,24,26,28,30(35),31,33,36-octadecaen-2-one?
The IUPAC name of 21-oxa-5,8,18,24,34,37-hexazanonacyclo[20.16.0.03,20.04,17.06,15.07,12.025,38.027,36.030,35]octatriaconta-1(38),3,5,7(12),8,10,13,15,17,19,22,24,26,28,30(35),31,33,36-octadecaen-2-one (CID 121460990) is 21-oxa-5,8,18,24,34,37-hexazanonacyclo[20.16.0.03,20.04,17.06,15.07,12.025,38.027,36.030,35]octatriaconta-1(38),3,5,7(12),8,10,13,15,17,19,22,24,26,28,30(35),31,33,36-octadecaen-2-one.
What is the SMILES notation for 21-oxa-5,8,18,24,34,37-hexazanonacyclo[20.16.0.03,20.04,17.06,15.07,12.025,38.027,36.030,35]octatriaconta-1(38),3,5,7(12),8,10,13,15,17,19,22,24,26,28,30(35),31,33,36-octadecaen-2-one?
The canonical SMILES for 21-oxa-5,8,18,24,34,37-hexazanonacyclo[20.16.0.03,20.04,17.06,15.07,12.025,38.027,36.030,35]octatriaconta-1(38),3,5,7(12),8,10,13,15,17,19,22,24,26,28,30(35),31,33,36-octadecaen-2-one is O=c1c2c(cnc3cc4ccc5cccnc5c4nc32)oc2cnc3cc4ccc5cccnc5c4nc3c12.
What is the InChIKey of 21-oxa-5,8,18,24,34,37-hexazanonacyclo[20.16.0.03,20.04,17.06,15.07,12.025,38.027,36.030,35]octatriaconta-1(38),3,5,7(12),8,10,13,15,17,19,22,24,26,28,30(35),31,33,36-octadecaen-2-one?
The InChIKey is XZMOWWDTRKBACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H14N6O2/c38-31-23-21(13-34-19-11-17-7-5-15-3-1-9-32-25(15)27(17)36-29(19)23)39-22-14-35-20-12-18-8-6-16-4-2-10-33-26(16)28(18)37-30(20)24(22)31/h1-14H.
What are the key properties of 21-oxa-5,8,18,24,34,37-hexazanonacyclo[20.16.0.03,20.04,17.06,15.07,12.025,38.027,36.030,35]octatriaconta-1(38),3,5,7(12),8,10,13,15,17,19,22,24,26,28,30(35),31,33,36-octadecaen-2-one?
21-oxa-5,8,18,24,34,37-hexazanonacyclo[20.16.0.03,20.04,17.06,15.07,12.025,38.027,36.030,35]octatriaconta-1(38),3,5,7(12),8,10,13,15,17,19,22,24,26,28,30(35),31,33,36-octadecaen-2-one has a molecular weight of 502.49 g/mol, XLogP of 6.24, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 21-oxa-5,8,18,24,34,37-hexazanonacyclo[20.16.0.03,20.04,17.06,15.07,12.025,38.027,36.030,35]octatriaconta-1(38),3,5,7(12),8,10,13,15,17,19,22,24,26,28,30(35),31,33,36-octadecaen-2-one is sourced from PubChem (CID 121460990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).