dimethyl (1R,6R,7S,9S,10E,15R,20R,21R,24E,25R,26S,37S)-10,24-di(ethylidene)-5-methyl-19-oxa-5,12,22,27-tetrazaundecacyclo[20.11.2.19,15.121,25.01,20.02,18.04,16.06,15.07,12.020,27.028,33]heptatriaconta-2,4(16),17,28,30,32-hexaene-26,37-dicarboxylate

C41H46N4O5 — CID 162927098

IUPACdimethyl (1R,6R,7S,9S,10E,15R,20R,21R,24E,25R,26S,37S)-10,24-di(ethylidene)-5-methyl-19-oxa-5,12,22,27-tetrazaundecacyclo[20.11.2.19,15.121,25.01,20.02,18.04,16.06,15.07,12.020,27.028,33]heptatriaconta-2,4(16),17,28,30,32-hexaene-26,37-dicarboxylate
SMILESC/C=C1/CN2CC[C@@]34c5cc6c(cc5O[C@@]35[C@H]2C[C@H]1[C@@H](C(=O)OC)N5c1ccccc14)[C@]12CCN3C/C(=C/C)[C@@H](C[C@H]3[C@@H]1N6C)[C@@H]2C(=O)OC
InChIInChI=1S/C41H46N4O5/c1-6-22-20-43-14-12-39-27-19-32-28(18-30(27)42(3)36(39)31(43)16-24(22)34(39)37(46)48-4)40-13-15-44-21-23(7-2)25-17-33(44)41(40,50-32)45(35(25)38(47)49-5)29-11-9-8-10-26(29)40/h6-11,18-19,24-25,31,33-36H,12-17,20-21H2,1-5H3/b22-6-,23-7-/t24-,25-,31+,33-,34-,35+,36+,39+,40-,41+/m1/s1
InChIKeyDQCQZSHDSKTQMX-SWLLEWQSSA-N
MW674.84 g/mol
LogP4.38
Rot. Bonds2

About dimethyl (1R,6R,7S,9S,10E,15R,20R,21R,24E,25R,26S,37S)-10,24-di(ethylidene)-5-methyl-19-oxa-5,12,22,27-tetrazaundecacyclo[20.11.2.19,15.121,25.01,20.02,18.04,16.06,15.07,12.020,27.028,33]heptatriaconta-2,4(16),17,28,30,32-hexaene-26,37-dicarboxylate

dimethyl (1R,6R,7S,9S,10E,15R,20R,21R,24E,25R,26S,37S)-10,24-di(ethylidene)-5-methyl-19-oxa-5,12,22,27-tetrazaundecacyclo[20.11.2.19,15.121,25.01,20.02,18.04,16.06,15.07,12.020,27.028,33]heptatriaconta-2,4(16),17,28,30,32-hexaene-26,37-dicarboxylate (PubChem CID 162927098) has the molecular formula C41H46N4O5 and a molecular weight of 674.84 g/mol. Its IUPAC name is dimethyl (1R,6R,7S,9S,10E,15R,20R,21R,24E,25R,26S,37S)-10,24-di(ethylidene)-5-methyl-19-oxa-5,12,22,27-tetrazaundecacyclo[20.11.2.19,15.121,25.01,20.02,18.04,16.06,15.07,12.020,27.028,33]heptatriaconta-2,4(16),17,28,30,32-hexaene-26,37-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,6R,7S,9S,10E,15R,20R,21R,24E,25R,26S,37S)-10,24-di(ethylidene)-5-methyl-19-oxa-5,12,22,27-tetrazaundecacyclo[20.11.2.19,15.121,25.01,20.02,18.04,16.06,15.07,12.020,27.028,33]heptatriaconta-2,4(16),17,28,30,32-hexaene-26,37-dicarboxylate
PubChem CID162927098
Molecular FormulaC41H46N4O5
Molecular Weight674.84 g/mol
Exact Mass674.35
IUPAC Namedimethyl (1R,6R,7S,9S,10E,15R,20R,21R,24E,25R,26S,37S)-10,24-di(ethylidene)-5-methyl-19-oxa-5,12,22,27-tetrazaundecacyclo[20.11.2.19,15.121,25.01,20.02,18.04,16.06,15.07,12.020,27.028,33]heptatriaconta-2,4(16),17,28,30,32-hexaene-26,37-dicarboxylate
SMILESC/C=C1/CN2CC[C@@]34c5cc6c(cc5O[C@@]35[C@H]2C[C@H]1[C@@H](C(=O)OC)N5c1ccccc14)[C@]12CCN3C/C(=C/C)[C@@H](C[C@H]3[C@@H]1N6C)[C@@H]2C(=O)OC
InChIInChI=1S/C41H46N4O5/c1-6-22-20-43-14-12-39-27-19-32-28(18-30(27)42(3)36(39)31(43)16-24(22)34(39)37(46)48-4)40-13-15-44-21-23(7-2)25-17-33(44)41(40,50-32)45(35(25)38(47)49-5)29-11-9-8-10-26(29)40/h6-11,18-19,24-25,31,33-36H,12-17,20-21H2,1-5H3/b22-6-,23-7-/t24-,25-,31+,33-,34-,35+,36+,39+,40-,41+/m1/s1
InChIKeyDQCQZSHDSKTQMX-SWLLEWQSSA-N
XLogP4.38
TPSA74.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.84
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (1R,6R,7S,9S,10E,15R,20R,21R,24E,25R,26S,37S)-10,24-di(ethylidene)-5-methyl-19-oxa-5,12,22,27-tetrazaundecacyclo[20.11.2.19,15.121,25.01,20.02,18.04,16.06,15.07,12.020,27.028,33]heptatriaconta-2,4(16),17,28,30,32-hexaene-26,37-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,6R,7S,9S,10E,15R,20R,21R,24E,25R,26S,37S)-10,24-di(ethylidene)-5-methyl-19-oxa-5,12,22,27-tetrazaundecacyclo[20.11.2.19,15.121,25.01,20.02,18.04,16.06,15.07,12.020,27.028,33]heptatriaconta-2,4(16),17,28,30,32-hexaene-26,37-dicarboxylate?
The IUPAC name of dimethyl (1R,6R,7S,9S,10E,15R,20R,21R,24E,25R,26S,37S)-10,24-di(ethylidene)-5-methyl-19-oxa-5,12,22,27-tetrazaundecacyclo[20.11.2.19,15.121,25.01,20.02,18.04,16.06,15.07,12.020,27.028,33]heptatriaconta-2,4(16),17,28,30,32-hexaene-26,37-dicarboxylate (CID 162927098) is dimethyl (1R,6R,7S,9S,10E,15R,20R,21R,24E,25R,26S,37S)-10,24-di(ethylidene)-5-methyl-19-oxa-5,12,22,27-tetrazaundecacyclo[20.11.2.19,15.121,25.01,20.02,18.04,16.06,15.07,12.020,27.028,33]heptatriaconta-2,4(16),17,28,30,32-hexaene-26,37-dicarboxylate.
What is the SMILES notation for dimethyl (1R,6R,7S,9S,10E,15R,20R,21R,24E,25R,26S,37S)-10,24-di(ethylidene)-5-methyl-19-oxa-5,12,22,27-tetrazaundecacyclo[20.11.2.19,15.121,25.01,20.02,18.04,16.06,15.07,12.020,27.028,33]heptatriaconta-2,4(16),17,28,30,32-hexaene-26,37-dicarboxylate?
The canonical SMILES for dimethyl (1R,6R,7S,9S,10E,15R,20R,21R,24E,25R,26S,37S)-10,24-di(ethylidene)-5-methyl-19-oxa-5,12,22,27-tetrazaundecacyclo[20.11.2.19,15.121,25.01,20.02,18.04,16.06,15.07,12.020,27.028,33]heptatriaconta-2,4(16),17,28,30,32-hexaene-26,37-dicarboxylate is C/C=C1/CN2CC[C@@]34c5cc6c(cc5O[C@@]35[C@H]2C[C@H]1[C@@H](C(=O)OC)N5c1ccccc14)[C@]12CCN3C/C(=C/C)[C@@H](C[C@H]3[C@@H]1N6C)[C@@H]2C(=O)OC.
What is the InChIKey of dimethyl (1R,6R,7S,9S,10E,15R,20R,21R,24E,25R,26S,37S)-10,24-di(ethylidene)-5-methyl-19-oxa-5,12,22,27-tetrazaundecacyclo[20.11.2.19,15.121,25.01,20.02,18.04,16.06,15.07,12.020,27.028,33]heptatriaconta-2,4(16),17,28,30,32-hexaene-26,37-dicarboxylate?
The InChIKey is DQCQZSHDSKTQMX-SWLLEWQSSA-N. The full InChI is InChI=1S/C41H46N4O5/c1-6-22-20-43-14-12-39-27-19-32-28(18-30(27)42(3)36(39)31(43)16-24(22)34(39)37(46)48-4)40-13-15-44-21-23(7-2)25-17-33(44)41(40,50-32)45(35(25)38(47)49-5)29-11-9-8-10-26(29)40/h6-11,18-19,24-25,31,33-36H,12-17,20-21H2,1-5H3/b22-6-,23-7-/t24-,25-,31+,33-,34-,35+,36+,39+,40-,41+/m1/s1.
What are the key properties of dimethyl (1R,6R,7S,9S,10E,15R,20R,21R,24E,25R,26S,37S)-10,24-di(ethylidene)-5-methyl-19-oxa-5,12,22,27-tetrazaundecacyclo[20.11.2.19,15.121,25.01,20.02,18.04,16.06,15.07,12.020,27.028,33]heptatriaconta-2,4(16),17,28,30,32-hexaene-26,37-dicarboxylate?
dimethyl (1R,6R,7S,9S,10E,15R,20R,21R,24E,25R,26S,37S)-10,24-di(ethylidene)-5-methyl-19-oxa-5,12,22,27-tetrazaundecacyclo[20.11.2.19,15.121,25.01,20.02,18.04,16.06,15.07,12.020,27.028,33]heptatriaconta-2,4(16),17,28,30,32-hexaene-26,37-dicarboxylate has a molecular weight of 674.84 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,6R,7S,9S,10E,15R,20R,21R,24E,25R,26S,37S)-10,24-di(ethylidene)-5-methyl-19-oxa-5,12,22,27-tetrazaundecacyclo[20.11.2.19,15.121,25.01,20.02,18.04,16.06,15.07,12.020,27.028,33]heptatriaconta-2,4(16),17,28,30,32-hexaene-26,37-dicarboxylate is sourced from PubChem (CID 162927098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).