dimethyl 12-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,18,19-tetramethoxy-10,14-bis(trifluoromethylsulfonyloxy)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-dicarboxylate

C40H35F6NO16S2 — CID 11578874

IUPACdimethyl 12-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,18,19-tetramethoxy-10,14-bis(trifluoromethylsulfonyloxy)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-dicarboxylate
SMILESCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2c(c3cc(OC)c(OC)cc13)c1c3cc(OC)c(OC)cc3c(C(=O)OC)c(OS(=O)(=O)C(F)(F)F)c1n2CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C40H35F6NO16S2/c1-54-23-10-9-18(13-24(23)55-2)11-12-47-33-29(19-14-25(56-3)27(58-5)16-21(19)31(37(48)60-7)35(33)62-64(50,51)39(41,42)43)30-20-15-26(57-4)28(59-6)17-22(20)32(38(49)61-8)36(34(30)47)63-65(52,53)40(44,45)46/h9-10,13-17H,11-12H2,1-8H3
InChIKeyJFXVQDUSKJAWHQ-UHFFFAOYSA-N
MW963.83 g/mol
LogP7.43
Rot. Bonds15

About dimethyl 12-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,18,19-tetramethoxy-10,14-bis(trifluoromethylsulfonyloxy)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-dicarboxylate

dimethyl 12-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,18,19-tetramethoxy-10,14-bis(trifluoromethylsulfonyloxy)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-dicarboxylate (PubChem CID 11578874) has the molecular formula C40H35F6NO16S2 and a molecular weight of 963.83 g/mol. Its IUPAC name is dimethyl 12-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,18,19-tetramethoxy-10,14-bis(trifluoromethylsulfonyloxy)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-dicarboxylate.

Molecular Properties

Compound Namedimethyl 12-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,18,19-tetramethoxy-10,14-bis(trifluoromethylsulfonyloxy)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-dicarboxylate
PubChem CID11578874
Molecular FormulaC40H35F6NO16S2
Molecular Weight963.83 g/mol
Exact Mass963.13
IUPAC Namedimethyl 12-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,18,19-tetramethoxy-10,14-bis(trifluoromethylsulfonyloxy)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-dicarboxylate
SMILESCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2c(c3cc(OC)c(OC)cc13)c1c3cc(OC)c(OC)cc3c(C(=O)OC)c(OS(=O)(=O)C(F)(F)F)c1n2CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C40H35F6NO16S2/c1-54-23-10-9-18(13-24(23)55-2)11-12-47-33-29(19-14-25(56-3)27(58-5)16-21(19)31(37(48)60-7)35(33)62-64(50,51)39(41,42)43)30-20-15-26(57-4)28(59-6)17-22(20)32(38(49)61-8)36(34(30)47)63-65(52,53)40(44,45)46/h9-10,13-17H,11-12H2,1-8H3
InChIKeyJFXVQDUSKJAWHQ-UHFFFAOYSA-N
XLogP7.43
TPSA199.65 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.83
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze dimethyl 12-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,18,19-tetramethoxy-10,14-bis(trifluoromethylsulfonyloxy)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-dicarboxylate with MolForge

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Related Compounds

dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate
CID 11227511
dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxy-3-propan-2-yloxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate
CID 102182848
dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate
CID 11974867
dimethyl 3,4-bis[4,5-dimethoxy-2-(2-methoxy-2-oxoethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate
CID 11520591
2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 2731133
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51154053
2-methoxyethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate
CID 16765460
methyl 3-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-(4-methylphenyl)pyrrol-2-yl]propanoate
CID 5003330
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-methylpyrrole-3-carboxamide
CID 3723849
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-[2-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxamide
CID 55533588
methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4-[(5-methoxyindol-3-ylidene)methyl]-2-methylpyrrole-3-carboxylate
CID 2766304
N-[(3,4-dimethoxyphenyl)methyl]-1,1,1-trifluoromethanesulfonamide
CID 138550874

Frequently Asked Questions

What is the IUPAC name of dimethyl 12-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,18,19-tetramethoxy-10,14-bis(trifluoromethylsulfonyloxy)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-dicarboxylate?
The IUPAC name of dimethyl 12-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,18,19-tetramethoxy-10,14-bis(trifluoromethylsulfonyloxy)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-dicarboxylate (CID 11578874) is dimethyl 12-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,18,19-tetramethoxy-10,14-bis(trifluoromethylsulfonyloxy)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-dicarboxylate.
What is the SMILES notation for dimethyl 12-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,18,19-tetramethoxy-10,14-bis(trifluoromethylsulfonyloxy)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-dicarboxylate?
The canonical SMILES for dimethyl 12-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,18,19-tetramethoxy-10,14-bis(trifluoromethylsulfonyloxy)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-dicarboxylate is COC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2c(c3cc(OC)c(OC)cc13)c1c3cc(OC)c(OC)cc3c(C(=O)OC)c(OS(=O)(=O)C(F)(F)F)c1n2CCc1ccc(OC)c(OC)c1.
What is the InChIKey of dimethyl 12-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,18,19-tetramethoxy-10,14-bis(trifluoromethylsulfonyloxy)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-dicarboxylate?
The InChIKey is JFXVQDUSKJAWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35F6NO16S2/c1-54-23-10-9-18(13-24(23)55-2)11-12-47-33-29(19-14-25(56-3)27(58-5)16-21(19)31(37(48)60-7)35(33)62-64(50,51)39(41,42)43)30-20-15-26(57-4)28(59-6)17-22(20)32(38(49)61-8)36(34(30)47)63-65(52,53)40(44,45)46/h9-10,13-17H,11-12H2,1-8H3.
What are the key properties of dimethyl 12-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,18,19-tetramethoxy-10,14-bis(trifluoromethylsulfonyloxy)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-dicarboxylate?
dimethyl 12-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,18,19-tetramethoxy-10,14-bis(trifluoromethylsulfonyloxy)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-dicarboxylate has a molecular weight of 963.83 g/mol, XLogP of 7.43, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 12-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,18,19-tetramethoxy-10,14-bis(trifluoromethylsulfonyloxy)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-dicarboxylate is sourced from PubChem (CID 11578874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).