2,3-dihydroxybutanedioic acid;methyl (12S,14R)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-[[(3-methoxybenzoyl)amino]methyl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-12-carboxylate

C56H67N5O14 — CID 71452409

About 2,3-dihydroxybutanedioic acid;methyl (12S,14R)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-[[(3-methoxybenzoyl)amino]methyl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-12-carboxylate

2,3-dihydroxybutanedioic acid;methyl (12S,14R)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-[[(3-methoxybenzoyl)amino]methyl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-12-carboxylate (PubChem CID 71452409) has the molecular formula C56H67N5O14 and a molecular weight of 1034.17 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;methyl (12S,14R)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-[[(3-methoxybenzoyl)amino]methyl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-12-carboxylate.

Molecular Properties

• Compound Name: 2,3-dihydroxybutanedioic acid;methyl (12S,14R)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-[[(3-methoxybenzoyl)amino]methyl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-12-carboxylate
• PubChem CID: 71452409
• Molecular Formula: C56H67N5O14
• Molecular Weight: 1034.17 g/mol
• Exact Mass: 1033.47
• IUPAC Name: 2,3-dihydroxybutanedioic acid;methyl (12S,14R)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-[[(3-methoxybenzoyl)amino]methyl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-12-carboxylate
• SMILES: CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(CNC(=O)c4cccc(OC)c4)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2.O=C(O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C52H61N5O8.C4H6O6/c1-8-32-22-33-26-51(48(60)64-7,43-37(29-56(27-32)28-33)36-16-10-11-17-40(36)54-43)39-24-38-41(25-42(39)63-6)55(4)46-50(38)19-21-57-20-13-18-49(9-2,45(50)57)47(65-31(3)58)52(46,61)30-53-44(59)34-14-12-15-35(23-34)62-5;5-1(3(7)8)2(6)4(9)10/h10-18,22-25,33,45-47,54,61H,8-9,19-21,26-30H2,1-7H3,(H,53,59);1-2,5-6H,(H,7,8)(H,9,10)/t33-,45-,46+,47+,49+,50+,51-,52-;/m0./s1
• InChIKey: IXOYOJNQKZJVQE-MIEKKEARSA-N
• XLogP: 3.90
• TPSA: 260.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.17
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;methyl (12S,14R)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-[[(3-methoxybenzoyl)amino]methyl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-12-carboxylate?

The IUPAC name of 2,3-dihydroxybutanedioic acid;methyl (12S,14R)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-[[(3-methoxybenzoyl)amino]methyl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-12-carboxylate (CID 71452409) is 2,3-dihydroxybutanedioic acid;methyl (12S,14R)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-[[(3-methoxybenzoyl)amino]methyl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-12-carboxylate.

What is the SMILES notation for 2,3-dihydroxybutanedioic acid;methyl (12S,14R)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-[[(3-methoxybenzoyl)amino]methyl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-12-carboxylate?

The canonical SMILES for 2,3-dihydroxybutanedioic acid;methyl (12S,14R)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-[[(3-methoxybenzoyl)amino]methyl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-12-carboxylate is CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(CNC(=O)c4cccc(OC)c4)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2.O=C(O)C(O)C(O)C(=O)O.

What is the InChIKey of 2,3-dihydroxybutanedioic acid;methyl (12S,14R)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-[[(3-methoxybenzoyl)amino]methyl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-12-carboxylate?

The InChIKey is IXOYOJNQKZJVQE-MIEKKEARSA-N. The full InChI is InChI=1S/C52H61N5O8.C4H6O6/c1-8-32-22-33-26-51(48(60)64-7,43-37(29-56(27-32)28-33)36-16-10-11-17-40(36)54-43)39-24-38-41(25-42(39)63-6)55(4)46-50(38)19-21-57-20-13-18-49(9-2,45(50)57)47(65-31(3)58)52(46,61)30-53-44(59)34-14-12-15-35(23-34)62-5;5-1(3(7)8)2(6)4(9)10/h10-18,22-25,33,45-47,54,61H,8-9,19-21,26-30H2,1-7H3,(H,53,59);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 2,3-dihydroxybutanedioic acid;methyl (12S,14R)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-[[(3-methoxybenzoyl)amino]methyl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-12-carboxylate?

2,3-dihydroxybutanedioic acid;methyl (12S,14R)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-[[(3-methoxybenzoyl)amino]methyl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-12-carboxylate has a molecular weight of 1034.17 g/mol, XLogP of 3.90, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxybutanedioic acid;methyl (12S,14R)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-[[(3-methoxybenzoyl)amino]methyl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-12-carboxylate is sourced from PubChem (CID 71452409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).