2,3-dihydroxybutanedioic acid;methyl (12S,14R)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[(butanoylamino)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]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-12-carboxylate

C52H67N5O13 — CID 71461371

About 2,3-dihydroxybutanedioic acid;methyl (12S,14R)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[(butanoylamino)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]-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-10-[(butanoylamino)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]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-12-carboxylate (PubChem CID 71461371) has the molecular formula C52H67N5O13 and a molecular weight of 970.13 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;methyl (12S,14R)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[(butanoylamino)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]-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-10-[(butanoylamino)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]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-12-carboxylate
• PubChem CID: 71461371
• Molecular Formula: C52H67N5O13
• Molecular Weight: 970.13 g/mol
• Exact Mass: 969.47
• IUPAC Name: 2,3-dihydroxybutanedioic acid;methyl (12S,14R)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[(butanoylamino)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]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-12-carboxylate
• SMILES: CCCC(=O)NC[C@@]1(O)[C@H](OC(C)=O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C=C(CC)CN(Cc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32.O=C(O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C48H61N5O7.C4H6O6/c1-8-14-39(55)49-28-48(57)42-46(18-20-53-19-13-17-45(10-3,41(46)53)43(48)60-29(4)54)34-22-35(38(58-6)23-37(34)51(42)5)47(44(56)59-7)24-31-21-30(9-2)25-52(26-31)27-33-32-15-11-12-16-36(32)50-40(33)47;5-1(3(7)8)2(6)4(9)10/h11-13,15-17,21-23,31,41-43,50,57H,8-10,14,18-20,24-28H2,1-7H3,(H,49,55);1-2,5-6H,(H,7,8)(H,9,10)/t31-,41-,42+,43+,45+,46+,47-,48-;/m0./s1
• InChIKey: KDGACXWIFJYAHR-RGRQKLMDSA-N
• XLogP: 3.37
• TPSA: 251.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.13
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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-10-[(butanoylamino)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]-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-10-[(butanoylamino)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]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-12-carboxylate (CID 71461371) is 2,3-dihydroxybutanedioic acid;methyl (12S,14R)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[(butanoylamino)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]-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-10-[(butanoylamino)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]-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-10-[(butanoylamino)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]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-12-carboxylate is CCCC(=O)NC[C@@]1(O)[C@H](OC(C)=O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C=C(CC)CN(Cc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32.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-10-[(butanoylamino)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]-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 KDGACXWIFJYAHR-RGRQKLMDSA-N. The full InChI is InChI=1S/C48H61N5O7.C4H6O6/c1-8-14-39(55)49-28-48(57)42-46(18-20-53-19-13-17-45(10-3,41(46)53)43(48)60-29(4)54)34-22-35(38(58-6)23-37(34)51(42)5)47(44(56)59-7)24-31-21-30(9-2)25-52(26-31)27-33-32-15-11-12-16-36(32)50-40(33)47;5-1(3(7)8)2(6)4(9)10/h11-13,15-17,21-23,31,41-43,50,57H,8-10,14,18-20,24-28H2,1-7H3,(H,49,55);1-2,5-6H,(H,7,8)(H,9,10)/t31-,41-,42+,43+,45+,46+,47-,48-;/m0./s1.

What are the key properties of 2,3-dihydroxybutanedioic acid;methyl (12S,14R)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[(butanoylamino)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]-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-10-[(butanoylamino)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]-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 970.13 g/mol, XLogP of 3.37, 13 rotatable bonds, 7 hydrogen bond donors, and 14 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-10-[(butanoylamino)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]-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 71461371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).