bis(2,3-dihydroxybutanedioic acid);methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[[(3-chlorobenzoyl)amino]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

C60H72ClN5O19 — CID 45271809

About bis(2,3-dihydroxybutanedioic acid);methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[[(3-chlorobenzoyl)amino]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-[[(3-chlorobenzoyl)amino]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 45271809) has the molecular formula C60H72ClN5O19 and a molecular weight of 1202.70 g/mol. Its IUPAC name is bis(2,3-dihydroxybutanedioic acid);methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[[(3-chlorobenzoyl)amino]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-[[(3-chlorobenzoyl)amino]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: 45271809
• Molecular Formula: C60H72ClN5O19
• Molecular Weight: 1202.70 g/mol
• Exact Mass: 1201.45
• IUPAC Name: bis(2,3-dihydroxybutanedioic acid);methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[[(3-chlorobenzoyl)amino]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)c5cccc(Cl)c5)[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/C52H60ClN5O7.2C4H6O6/c1-7-32-23-33-27-51(48(61)64-6,43-37(17-21-57(28-32)29-33)36-15-9-10-16-40(36)55-43)39-25-38-41(26-42(39)63-5)56(4)46-50(38)19-22-58-20-12-18-49(8-2,45(50)58)47(65-31(3)59)52(46,62)30-54-44(60)34-13-11-14-35(53)24-34;2*5-1(3(7)8)2(6)4(9)10/h9-16,18,23-26,33,45-47,55,62H,7-8,17,19-22,27-30H2,1-6H3,(H,54,60);2*1-2,5-6H,(H,7,8)(H,9,10)/t33-,45-,46+,47+,49+,50+,51-,52-;;/m0../s1
• InChIKey: BRWJDXAOKMWEFT-UDAFOJFHSA-N
• XLogP: 2.46
• TPSA: 366.79 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.70
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

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-[[(3-chlorobenzoyl)amino]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-[[(3-chlorobenzoyl)amino]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 45271809) is bis(2,3-dihydroxybutanedioic acid);methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[[(3-chlorobenzoyl)amino]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-[[(3-chlorobenzoyl)amino]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-[[(3-chlorobenzoyl)amino]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)c5cccc(Cl)c5)[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-[[(3-chlorobenzoyl)amino]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 BRWJDXAOKMWEFT-UDAFOJFHSA-N. The full InChI is InChI=1S/C52H60ClN5O7.2C4H6O6/c1-7-32-23-33-27-51(48(61)64-6,43-37(17-21-57(28-32)29-33)36-15-9-10-16-40(36)55-43)39-25-38-41(26-42(39)63-5)56(4)46-50(38)19-22-58-20-12-18-49(8-2,45(50)58)47(65-31(3)59)52(46,62)30-54-44(60)34-13-11-14-35(53)24-34;2*5-1(3(7)8)2(6)4(9)10/h9-16,18,23-26,33,45-47,55,62H,7-8,17,19-22,27-30H2,1-6H3,(H,54,60);2*1-2,5-6H,(H,7,8)(H,9,10)/t33-,45-,46+,47+,49+,50+,51-,52-;;/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-[[(3-chlorobenzoyl)amino]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-[[(3-chlorobenzoyl)amino]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 1202.70 g/mol, XLogP of 2.46, 15 rotatable bonds, 11 hydrogen bond donors, and 18 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-[[(3-chlorobenzoyl)amino]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 45271809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).