11,28-dimethoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione

C38H20N4O4 — CID 20671134

IUPAC11,28-dimethoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione
SMILESCOc1ccc2nc3c4ccc5c6ccc7c8c(ccc(c9ccc(c(=O)n3c2c1)c4c95)c68)c(=O)n1c2cc(OC)ccc2nc71
InChIInChI=1S/C38H20N4O4/c1-45-17-3-13-27-29(15-17)41-35(39-27)23-9-5-19-20-6-10-24-34-26(38(44)42-30-16-18(46-2)4-14-28(30)40-36(24)42)12-8-22(32(20)34)21-7-11-25(37(41)43)33(23)31(19)21/h3-16H,1-2H3
InChIKeyNTFVTQNRMOKSBN-UHFFFAOYSA-N
MW596.60 g/mol
LogP7.26
Rot. Bonds2

About 11,28-dimethoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione

11,28-dimethoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione (PubChem CID 20671134) has the molecular formula C38H20N4O4 and a molecular weight of 596.60 g/mol. Its IUPAC name is 11,28-dimethoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione.

Molecular Properties

Compound Name11,28-dimethoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione
PubChem CID20671134
Molecular FormulaC38H20N4O4
Molecular Weight596.60 g/mol
Exact Mass596.15
IUPAC Name11,28-dimethoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione
SMILESCOc1ccc2nc3c4ccc5c6ccc7c8c(ccc(c9ccc(c(=O)n3c2c1)c4c95)c68)c(=O)n1c2cc(OC)ccc2nc71
InChIInChI=1S/C38H20N4O4/c1-45-17-3-13-27-29(15-17)41-35(39-27)23-9-5-19-20-6-10-24-34-26(38(44)42-30-16-18(46-2)4-14-28(30)40-36(24)42)12-8-22(32(20)34)21-7-11-25(37(41)43)33(23)31(19)21/h3-16H,1-2H3
InChIKeyNTFVTQNRMOKSBN-UHFFFAOYSA-N
XLogP7.26
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.60
LogP ≤ 57.26
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 11,28-dimethoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,28-dimethoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione?
The IUPAC name of 11,28-dimethoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione (CID 20671134) is 11,28-dimethoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione.
What is the SMILES notation for 11,28-dimethoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione?
The canonical SMILES for 11,28-dimethoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione is COc1ccc2nc3c4ccc5c6ccc7c8c(ccc(c9ccc(c(=O)n3c2c1)c4c95)c68)c(=O)n1c2cc(OC)ccc2nc71.
What is the InChIKey of 11,28-dimethoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione?
The InChIKey is NTFVTQNRMOKSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N4O4/c1-45-17-3-13-27-29(15-17)41-35(39-27)23-9-5-19-20-6-10-24-34-26(38(44)42-30-16-18(46-2)4-14-28(30)40-36(24)42)12-8-22(32(20)34)21-7-11-25(37(41)43)33(23)31(19)21/h3-16H,1-2H3.
What are the key properties of 11,28-dimethoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione?
11,28-dimethoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione has a molecular weight of 596.60 g/mol, XLogP of 7.26, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11,28-dimethoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione is sourced from PubChem (CID 20671134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).