33,43-dimethylidene-8,20,32,44-tetraoxa-49,50,51,52-tetrazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1(48),2,4,6(10),11,13,15,17,22,24,26,28(36),29,34,37,39,41,46-octadecaene-7,9,19,21,31,45-hexone

C46H20N4O10 — CID 174099703

IUPAC33,43-dimethylidene-8,20,32,44-tetraoxa-49,50,51,52-tetrazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1(48),2,4,6(10),11,13,15,17,22,24,26,28(36),29,34,37,39,41,46-octadecaene-7,9,19,21,31,45-hexone
SMILESC=C1OC(=O)c2cc3c4[nH]c(c3cc21)/C=c1/[nH]/c(c2cc3c(cc12)C(=C)OC3=O)=C\c1[nH]c(c2cc3c(cc12)C(=O)OC3=O)/C=c1/[nH]/c(c2cc3c(cc12)C(=O)OC3=O)=C/4
InChIInChI=1S/C46H20N4O10/c1-15-17-3-19-21(5-27(17)41(51)57-15)35-12-37-23-7-29-31(45(55)59-43(29)53)9-25(23)39(49-37)14-40-26-10-32-30(44(54)60-46(32)56)8-24(26)38(50-40)13-36-22-6-28-18(16(2)58-42(28)52)4-20(22)34(48-36)11-33(19)47-35/h3-14,47-50H,1-2H2/b33-11-,34-11+,35-12-,36-13+,37-12-,38-13-,39-14+,40-14+
InChIKeyYDQNQNHGDYPJRO-PYHMVCSISA-N
MW788.68 g/mol
LogP4.14
Rot. Bonds

About 33,43-dimethylidene-8,20,32,44-tetraoxa-49,50,51,52-tetrazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1(48),2,4,6(10),11,13,15,17,22,24,26,28(36),29,34,37,39,41,46-octadecaene-7,9,19,21,31,45-hexone

33,43-dimethylidene-8,20,32,44-tetraoxa-49,50,51,52-tetrazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1(48),2,4,6(10),11,13,15,17,22,24,26,28(36),29,34,37,39,41,46-octadecaene-7,9,19,21,31,45-hexone (PubChem CID 174099703) has the molecular formula C46H20N4O10 and a molecular weight of 788.68 g/mol. Its IUPAC name is 33,43-dimethylidene-8,20,32,44-tetraoxa-49,50,51,52-tetrazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1(48),2,4,6(10),11,13,15,17,22,24,26,28(36),29,34,37,39,41,46-octadecaene-7,9,19,21,31,45-hexone.

Molecular Properties

Compound Name33,43-dimethylidene-8,20,32,44-tetraoxa-49,50,51,52-tetrazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1(48),2,4,6(10),11,13,15,17,22,24,26,28(36),29,34,37,39,41,46-octadecaene-7,9,19,21,31,45-hexone
PubChem CID174099703
Molecular FormulaC46H20N4O10
Molecular Weight788.68 g/mol
Exact Mass788.12
IUPAC Name33,43-dimethylidene-8,20,32,44-tetraoxa-49,50,51,52-tetrazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1(48),2,4,6(10),11,13,15,17,22,24,26,28(36),29,34,37,39,41,46-octadecaene-7,9,19,21,31,45-hexone
SMILESC=C1OC(=O)c2cc3c4[nH]c(c3cc21)/C=c1/[nH]/c(c2cc3c(cc12)C(=C)OC3=O)=C\c1[nH]c(c2cc3c(cc12)C(=O)OC3=O)/C=c1/[nH]/c(c2cc3c(cc12)C(=O)OC3=O)=C/4
InChIInChI=1S/C46H20N4O10/c1-15-17-3-19-21(5-27(17)41(51)57-15)35-12-37-23-7-29-31(45(55)59-43(29)53)9-25(23)39(49-37)14-40-26-10-32-30(44(54)60-46(32)56)8-24(26)38(50-40)13-36-22-6-28-18(16(2)58-42(28)52)4-20(22)34(48-36)11-33(19)47-35/h3-14,47-50H,1-2H2/b33-11-,34-11+,35-12-,36-13+,37-12-,38-13-,39-14+,40-14+
InChIKeyYDQNQNHGDYPJRO-PYHMVCSISA-N
XLogP4.14
TPSA202.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500788.68
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 33,43-dimethylidene-8,20,32,44-tetraoxa-49,50,51,52-tetrazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1(48),2,4,6(10),11,13,15,17,22,24,26,28(36),29,34,37,39,41,46-octadecaene-7,9,19,21,31,45-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 33,43-dimethylidene-8,20,32,44-tetraoxa-49,50,51,52-tetrazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1(48),2,4,6(10),11,13,15,17,22,24,26,28(36),29,34,37,39,41,46-octadecaene-7,9,19,21,31,45-hexone?
The IUPAC name of 33,43-dimethylidene-8,20,32,44-tetraoxa-49,50,51,52-tetrazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1(48),2,4,6(10),11,13,15,17,22,24,26,28(36),29,34,37,39,41,46-octadecaene-7,9,19,21,31,45-hexone (CID 174099703) is 33,43-dimethylidene-8,20,32,44-tetraoxa-49,50,51,52-tetrazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1(48),2,4,6(10),11,13,15,17,22,24,26,28(36),29,34,37,39,41,46-octadecaene-7,9,19,21,31,45-hexone.
What is the SMILES notation for 33,43-dimethylidene-8,20,32,44-tetraoxa-49,50,51,52-tetrazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1(48),2,4,6(10),11,13,15,17,22,24,26,28(36),29,34,37,39,41,46-octadecaene-7,9,19,21,31,45-hexone?
The canonical SMILES for 33,43-dimethylidene-8,20,32,44-tetraoxa-49,50,51,52-tetrazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1(48),2,4,6(10),11,13,15,17,22,24,26,28(36),29,34,37,39,41,46-octadecaene-7,9,19,21,31,45-hexone is C=C1OC(=O)c2cc3c4[nH]c(c3cc21)/C=c1/[nH]/c(c2cc3c(cc12)C(=C)OC3=O)=C\c1[nH]c(c2cc3c(cc12)C(=O)OC3=O)/C=c1/[nH]/c(c2cc3c(cc12)C(=O)OC3=O)=C/4.
What is the InChIKey of 33,43-dimethylidene-8,20,32,44-tetraoxa-49,50,51,52-tetrazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1(48),2,4,6(10),11,13,15,17,22,24,26,28(36),29,34,37,39,41,46-octadecaene-7,9,19,21,31,45-hexone?
The InChIKey is YDQNQNHGDYPJRO-PYHMVCSISA-N. The full InChI is InChI=1S/C46H20N4O10/c1-15-17-3-19-21(5-27(17)41(51)57-15)35-12-37-23-7-29-31(45(55)59-43(29)53)9-25(23)39(49-37)14-40-26-10-32-30(44(54)60-46(32)56)8-24(26)38(50-40)13-36-22-6-28-18(16(2)58-42(28)52)4-20(22)34(48-36)11-33(19)47-35/h3-14,47-50H,1-2H2/b33-11-,34-11+,35-12-,36-13+,37-12-,38-13-,39-14+,40-14+.
What are the key properties of 33,43-dimethylidene-8,20,32,44-tetraoxa-49,50,51,52-tetrazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1(48),2,4,6(10),11,13,15,17,22,24,26,28(36),29,34,37,39,41,46-octadecaene-7,9,19,21,31,45-hexone?
33,43-dimethylidene-8,20,32,44-tetraoxa-49,50,51,52-tetrazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1(48),2,4,6(10),11,13,15,17,22,24,26,28(36),29,34,37,39,41,46-octadecaene-7,9,19,21,31,45-hexone has a molecular weight of 788.68 g/mol, XLogP of 4.14, 0 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 33,43-dimethylidene-8,20,32,44-tetraoxa-49,50,51,52-tetrazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1(48),2,4,6(10),11,13,15,17,22,24,26,28(36),29,34,37,39,41,46-octadecaene-7,9,19,21,31,45-hexone is sourced from PubChem (CID 174099703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).