bis(2,3-dihydroxybutanedioic acid);methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[(1,3-benzodioxole-5-carbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate

C61H73N5O21 — CID 45268431

About bis(2,3-dihydroxybutanedioic acid);methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[(1,3-benzodioxole-5-carbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate

bis(2,3-dihydroxybutanedioic acid);methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[(1,3-benzodioxole-5-carbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate (PubChem CID 45268431) has the molecular formula C61H73N5O21 and a molecular weight of 1212.27 g/mol. Its IUPAC name is bis(2,3-dihydroxybutanedioic acid);methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[(1,3-benzodioxole-5-carbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate.

Molecular Properties

• Compound Name: bis(2,3-dihydroxybutanedioic acid);methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[(1,3-benzodioxole-5-carbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate
• PubChem CID: 45268431
• Molecular Formula: C61H73N5O21
• Molecular Weight: 1212.27 g/mol
• Exact Mass: 1211.48
• IUPAC Name: bis(2,3-dihydroxybutanedioic acid);methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[(1,3-benzodioxole-5-carbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate
• SMILES: CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(CNC(=O)c5ccc6c(c5)OCO6)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C53H61N5O9.2C4H6O6/c1-7-32-22-33-26-52(49(61)64-6,44-36(16-20-57(27-32)28-33)35-12-9-10-13-39(35)55-44)38-24-37-40(25-42(38)63-5)56(4)47-51(37)18-21-58-19-11-17-50(8-2,46(51)58)48(67-31(3)59)53(47,62)29-54-45(60)34-14-15-41-43(23-34)66-30-65-41;2*5-1(3(7)8)2(6)4(9)10/h9-15,17,22-25,33,46-48,55,62H,7-8,16,18-21,26-30H2,1-6H3,(H,54,60);2*1-2,5-6H,(H,7,8)(H,9,10)/t33-,46-,47+,48+,50+,51+,52-,53-;;/m0../s1
• InChIKey: PEKYUEPDBKVYMG-NDRZNLBPSA-N
• XLogP: 1.54
• TPSA: 385.25 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1212.27
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dihydroxybutanedioic acid);methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[(1,3-benzodioxole-5-carbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate?

The IUPAC name of bis(2,3-dihydroxybutanedioic acid);methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[(1,3-benzodioxole-5-carbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate (CID 45268431) is bis(2,3-dihydroxybutanedioic acid);methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[(1,3-benzodioxole-5-carbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate.

What is the SMILES notation for bis(2,3-dihydroxybutanedioic acid);methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[(1,3-benzodioxole-5-carbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate?

The canonical SMILES for bis(2,3-dihydroxybutanedioic acid);methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[(1,3-benzodioxole-5-carbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate is CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(CNC(=O)c5ccc6c(c5)OCO6)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O.

What is the InChIKey of bis(2,3-dihydroxybutanedioic acid);methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[(1,3-benzodioxole-5-carbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate?

The InChIKey is PEKYUEPDBKVYMG-NDRZNLBPSA-N. The full InChI is InChI=1S/C53H61N5O9.2C4H6O6/c1-7-32-22-33-26-52(49(61)64-6,44-36(16-20-57(27-32)28-33)35-12-9-10-13-39(35)55-44)38-24-37-40(25-42(38)63-5)56(4)47-51(37)18-21-58-19-11-17-50(8-2,46(51)58)48(67-31(3)59)53(47,62)29-54-45(60)34-14-15-41-43(23-34)66-30-65-41;2*5-1(3(7)8)2(6)4(9)10/h9-15,17,22-25,33,46-48,55,62H,7-8,16,18-21,26-30H2,1-6H3,(H,54,60);2*1-2,5-6H,(H,7,8)(H,9,10)/t33-,46-,47+,48+,50+,51+,52-,53-;;/m0../s1.

What are the key properties of bis(2,3-dihydroxybutanedioic acid);methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[(1,3-benzodioxole-5-carbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate?

bis(2,3-dihydroxybutanedioic acid);methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[(1,3-benzodioxole-5-carbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate has a molecular weight of 1212.27 g/mol, XLogP of 1.54, 15 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,3-dihydroxybutanedioic acid);methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[(1,3-benzodioxole-5-carbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate is sourced from PubChem (CID 45268431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).