(23Z)-23-ethylidene-21-methyl-3,13,20,28-tetrazanonacyclo[16.14.2.14,8.02,13.015,33.020,29.022,27.030,34.012,35]pentatriaconta-1(33),2,4,6,8(35),9,11,15,17,21,24,26,28,30(34),31-pentadecaene-14,19-dione

C34H20N4O2 — CID 155401312

IUPAC(23Z)-23-ethylidene-21-methyl-3,13,20,28-tetrazanonacyclo[16.14.2.14,8.02,13.015,33.020,29.022,27.030,34.012,35]pentatriaconta-1(33),2,4,6,8(35),9,11,15,17,21,24,26,28,30(34),31-pentadecaene-14,19-dione
SMILESC/C=c1/cccc2nc3c4ccc5c6c(ccc(c(=O)n3c(C)c12)c46)c(=O)n1c2cccc3cccc(nc51)c32
InChIInChI=1S/C34H20N4O2/c1-3-18-7-4-10-24-27(18)17(2)37-31(35-24)20-13-14-21-30-23(16-15-22(29(20)30)33(37)39)34(40)38-26-12-6-9-19-8-5-11-25(28(19)26)36-32(21)38/h3-16H,1-2H3/b18-3-
InChIKeyIJZHKLJXQQLSRL-ZUWFHJRGSA-N
MW516.56 g/mol
LogP5.89
Rot. Bonds

About (23Z)-23-ethylidene-21-methyl-3,13,20,28-tetrazanonacyclo[16.14.2.14,8.02,13.015,33.020,29.022,27.030,34.012,35]pentatriaconta-1(33),2,4,6,8(35),9,11,15,17,21,24,26,28,30(34),31-pentadecaene-14,19-dione

(23Z)-23-ethylidene-21-methyl-3,13,20,28-tetrazanonacyclo[16.14.2.14,8.02,13.015,33.020,29.022,27.030,34.012,35]pentatriaconta-1(33),2,4,6,8(35),9,11,15,17,21,24,26,28,30(34),31-pentadecaene-14,19-dione (PubChem CID 155401312) has the molecular formula C34H20N4O2 and a molecular weight of 516.56 g/mol. Its IUPAC name is (23Z)-23-ethylidene-21-methyl-3,13,20,28-tetrazanonacyclo[16.14.2.14,8.02,13.015,33.020,29.022,27.030,34.012,35]pentatriaconta-1(33),2,4,6,8(35),9,11,15,17,21,24,26,28,30(34),31-pentadecaene-14,19-dione.

Molecular Properties

Compound Name(23Z)-23-ethylidene-21-methyl-3,13,20,28-tetrazanonacyclo[16.14.2.14,8.02,13.015,33.020,29.022,27.030,34.012,35]pentatriaconta-1(33),2,4,6,8(35),9,11,15,17,21,24,26,28,30(34),31-pentadecaene-14,19-dione
PubChem CID155401312
Molecular FormulaC34H20N4O2
Molecular Weight516.56 g/mol
Exact Mass516.16
IUPAC Name(23Z)-23-ethylidene-21-methyl-3,13,20,28-tetrazanonacyclo[16.14.2.14,8.02,13.015,33.020,29.022,27.030,34.012,35]pentatriaconta-1(33),2,4,6,8(35),9,11,15,17,21,24,26,28,30(34),31-pentadecaene-14,19-dione
SMILESC/C=c1/cccc2nc3c4ccc5c6c(ccc(c(=O)n3c(C)c12)c46)c(=O)n1c2cccc3cccc(nc51)c32
InChIInChI=1S/C34H20N4O2/c1-3-18-7-4-10-24-27(18)17(2)37-31(35-24)20-13-14-21-30-23(16-15-22(29(20)30)33(37)39)34(40)38-26-12-6-9-19-8-5-11-25(28(19)26)36-32(21)38/h3-16H,1-2H3/b18-3-
InChIKeyIJZHKLJXQQLSRL-ZUWFHJRGSA-N
XLogP5.89
TPSA68.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (23Z)-23-ethylidene-21-methyl-3,13,20,28-tetrazanonacyclo[16.14.2.14,8.02,13.015,33.020,29.022,27.030,34.012,35]pentatriaconta-1(33),2,4,6,8(35),9,11,15,17,21,24,26,28,30(34),31-pentadecaene-14,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (23Z)-23-ethylidene-21-methyl-3,13,20,28-tetrazanonacyclo[16.14.2.14,8.02,13.015,33.020,29.022,27.030,34.012,35]pentatriaconta-1(33),2,4,6,8(35),9,11,15,17,21,24,26,28,30(34),31-pentadecaene-14,19-dione?
The IUPAC name of (23Z)-23-ethylidene-21-methyl-3,13,20,28-tetrazanonacyclo[16.14.2.14,8.02,13.015,33.020,29.022,27.030,34.012,35]pentatriaconta-1(33),2,4,6,8(35),9,11,15,17,21,24,26,28,30(34),31-pentadecaene-14,19-dione (CID 155401312) is (23Z)-23-ethylidene-21-methyl-3,13,20,28-tetrazanonacyclo[16.14.2.14,8.02,13.015,33.020,29.022,27.030,34.012,35]pentatriaconta-1(33),2,4,6,8(35),9,11,15,17,21,24,26,28,30(34),31-pentadecaene-14,19-dione.
What is the SMILES notation for (23Z)-23-ethylidene-21-methyl-3,13,20,28-tetrazanonacyclo[16.14.2.14,8.02,13.015,33.020,29.022,27.030,34.012,35]pentatriaconta-1(33),2,4,6,8(35),9,11,15,17,21,24,26,28,30(34),31-pentadecaene-14,19-dione?
The canonical SMILES for (23Z)-23-ethylidene-21-methyl-3,13,20,28-tetrazanonacyclo[16.14.2.14,8.02,13.015,33.020,29.022,27.030,34.012,35]pentatriaconta-1(33),2,4,6,8(35),9,11,15,17,21,24,26,28,30(34),31-pentadecaene-14,19-dione is C/C=c1/cccc2nc3c4ccc5c6c(ccc(c(=O)n3c(C)c12)c46)c(=O)n1c2cccc3cccc(nc51)c32.
What is the InChIKey of (23Z)-23-ethylidene-21-methyl-3,13,20,28-tetrazanonacyclo[16.14.2.14,8.02,13.015,33.020,29.022,27.030,34.012,35]pentatriaconta-1(33),2,4,6,8(35),9,11,15,17,21,24,26,28,30(34),31-pentadecaene-14,19-dione?
The InChIKey is IJZHKLJXQQLSRL-ZUWFHJRGSA-N. The full InChI is InChI=1S/C34H20N4O2/c1-3-18-7-4-10-24-27(18)17(2)37-31(35-24)20-13-14-21-30-23(16-15-22(29(20)30)33(37)39)34(40)38-26-12-6-9-19-8-5-11-25(28(19)26)36-32(21)38/h3-16H,1-2H3/b18-3-.
What are the key properties of (23Z)-23-ethylidene-21-methyl-3,13,20,28-tetrazanonacyclo[16.14.2.14,8.02,13.015,33.020,29.022,27.030,34.012,35]pentatriaconta-1(33),2,4,6,8(35),9,11,15,17,21,24,26,28,30(34),31-pentadecaene-14,19-dione?
(23Z)-23-ethylidene-21-methyl-3,13,20,28-tetrazanonacyclo[16.14.2.14,8.02,13.015,33.020,29.022,27.030,34.012,35]pentatriaconta-1(33),2,4,6,8(35),9,11,15,17,21,24,26,28,30(34),31-pentadecaene-14,19-dione has a molecular weight of 516.56 g/mol, XLogP of 5.89, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (23Z)-23-ethylidene-21-methyl-3,13,20,28-tetrazanonacyclo[16.14.2.14,8.02,13.015,33.020,29.022,27.030,34.012,35]pentatriaconta-1(33),2,4,6,8(35),9,11,15,17,21,24,26,28,30(34),31-pentadecaene-14,19-dione is sourced from PubChem (CID 155401312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).