(6R,9S,12R,15S)-9-[(3,4-dimethoxyphenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

C39H42N4O9S — CID 70884587

IUPAC(6R,9S,12R,15S)-9-[(3,4-dimethoxyphenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3cccs3)NC(=O)COc3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@@H](CCc3ccccc3)NC2=O)cc1OC
InChIInChI=1S/C39H42N4O9S/c1-50-33-17-13-26(21-34(33)51-2)20-30-37(46)41-29(16-12-24-7-4-3-5-8-24)36(45)43-32(39(48)49)19-25-10-14-27(15-11-25)52-23-35(44)40-31(38(47)42-30)22-28-9-6-18-53-28/h3-11,13-15,17-18,21,29-32H,12,16,19-20,22-23H2,1-2H3,(H,40,44)(H,41,46)(H,42,47)(H,43,45)(H,48,49)/t29-,30+,31-,32+/m1/s1
InChIKeyPLOIMRIHOAQRBU-IQLXHWPESA-N
MW742.85 g/mol
LogP2.84
Rot. Bonds10

About (6R,9S,12R,15S)-9-[(3,4-dimethoxyphenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

(6R,9S,12R,15S)-9-[(3,4-dimethoxyphenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (PubChem CID 70884587) has the molecular formula C39H42N4O9S and a molecular weight of 742.85 g/mol. Its IUPAC name is (6R,9S,12R,15S)-9-[(3,4-dimethoxyphenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.

Molecular Properties

Compound Name(6R,9S,12R,15S)-9-[(3,4-dimethoxyphenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
PubChem CID70884587
Molecular FormulaC39H42N4O9S
Molecular Weight742.85 g/mol
Exact Mass742.27
IUPAC Name(6R,9S,12R,15S)-9-[(3,4-dimethoxyphenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3cccs3)NC(=O)COc3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@@H](CCc3ccccc3)NC2=O)cc1OC
InChIInChI=1S/C39H42N4O9S/c1-50-33-17-13-26(21-34(33)51-2)20-30-37(46)41-29(16-12-24-7-4-3-5-8-24)36(45)43-32(39(48)49)19-25-10-14-27(15-11-25)52-23-35(44)40-31(38(47)42-30)22-28-9-6-18-53-28/h3-11,13-15,17-18,21,29-32H,12,16,19-20,22-23H2,1-2H3,(H,40,44)(H,41,46)(H,42,47)(H,43,45)(H,48,49)/t29-,30+,31-,32+/m1/s1
InChIKeyPLOIMRIHOAQRBU-IQLXHWPESA-N
XLogP2.84
TPSA181.39 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.85
LogP ≤ 52.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6R,9S,12R,15S)-9-[(3,4-dimethoxyphenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,9S,12R,15S)-9-[(3,4-dimethoxyphenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
The IUPAC name of (6R,9S,12R,15S)-9-[(3,4-dimethoxyphenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (CID 70884587) is (6R,9S,12R,15S)-9-[(3,4-dimethoxyphenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.
What is the SMILES notation for (6R,9S,12R,15S)-9-[(3,4-dimethoxyphenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
The canonical SMILES for (6R,9S,12R,15S)-9-[(3,4-dimethoxyphenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is COc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3cccs3)NC(=O)COc3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@@H](CCc3ccccc3)NC2=O)cc1OC.
What is the InChIKey of (6R,9S,12R,15S)-9-[(3,4-dimethoxyphenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
The InChIKey is PLOIMRIHOAQRBU-IQLXHWPESA-N. The full InChI is InChI=1S/C39H42N4O9S/c1-50-33-17-13-26(21-34(33)51-2)20-30-37(46)41-29(16-12-24-7-4-3-5-8-24)36(45)43-32(39(48)49)19-25-10-14-27(15-11-25)52-23-35(44)40-31(38(47)42-30)22-28-9-6-18-53-28/h3-11,13-15,17-18,21,29-32H,12,16,19-20,22-23H2,1-2H3,(H,40,44)(H,41,46)(H,42,47)(H,43,45)(H,48,49)/t29-,30+,31-,32+/m1/s1.
What are the key properties of (6R,9S,12R,15S)-9-[(3,4-dimethoxyphenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
(6R,9S,12R,15S)-9-[(3,4-dimethoxyphenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid has a molecular weight of 742.85 g/mol, XLogP of 2.84, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S,12R,15S)-9-[(3,4-dimethoxyphenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is sourced from PubChem (CID 70884587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).