(1S,9R,10R,11R,12S,19S)-12-ethyl-4-[(13S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylic acid

C44H54N4O9 — CID 118599767

About (1S,9R,10R,11R,12S,19S)-12-ethyl-4-[(13S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylic acid

(1S,9R,10R,11R,12S,19S)-12-ethyl-4-[(13S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylic acid (PubChem CID 118599767) has the molecular formula C44H54N4O9 and a molecular weight of 782.93 g/mol. Its IUPAC name is (1S,9R,10R,11R,12S,19S)-12-ethyl-4-[(13S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylic acid.

Molecular Properties

• Compound Name: (1S,9R,10R,11R,12S,19S)-12-ethyl-4-[(13S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylic acid
• PubChem CID: 118599767
• Molecular Formula: C44H54N4O9
• Molecular Weight: 782.93 g/mol
• Exact Mass: 782.39
• IUPAC Name: (1S,9R,10R,11R,12S,19S)-12-ethyl-4-[(13S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylic acid
• SMILES: CC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)O)[C@H](C(=O)O)[C@]5(CC)C=CCN6CC[C@@]43[C@@H]65)C2)C1
• InChI: InChI=1S/C44H54N4O9/c1-6-40(54)21-25-22-43(39(53)57-5,34-27(13-17-47(23-25)24-40)26-11-8-9-12-30(26)45-34)29-19-28-31(20-32(29)56-4)46(3)37-42(28)15-18-48-16-10-14-41(7-2,36(42)48)33(35(49)50)44(37,55)38(51)52/h8-12,14,19-20,25,33,36-37,45,54-55H,6-7,13,15-18,21-24H2,1-5H3,(H,49,50)(H,51,52)/t25?,33-,36+,37-,40+,41+,42+,43+,44-/m1/s1
• InChIKey: KHMFIGOLVGXSIU-MNEYBHIGSA-N
• XLogP: 3.67
• TPSA: 176.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	782.93
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,11R,12S,19S)-12-ethyl-4-[(13S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylic acid?

The IUPAC name of (1S,9R,10R,11R,12S,19S)-12-ethyl-4-[(13S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylic acid (CID 118599767) is (1S,9R,10R,11R,12S,19S)-12-ethyl-4-[(13S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylic acid.

What is the SMILES notation for (1S,9R,10R,11R,12S,19S)-12-ethyl-4-[(13S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylic acid?

The canonical SMILES for (1S,9R,10R,11R,12S,19S)-12-ethyl-4-[(13S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylic acid is CC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)O)[C@H](C(=O)O)[C@]5(CC)C=CCN6CC[C@@]43[C@@H]65)C2)C1.

What is the InChIKey of (1S,9R,10R,11R,12S,19S)-12-ethyl-4-[(13S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylic acid?

The InChIKey is KHMFIGOLVGXSIU-MNEYBHIGSA-N. The full InChI is InChI=1S/C44H54N4O9/c1-6-40(54)21-25-22-43(39(53)57-5,34-27(13-17-47(23-25)24-40)26-11-8-9-12-30(26)45-34)29-19-28-31(20-32(29)56-4)46(3)37-42(28)15-18-48-16-10-14-41(7-2,36(42)48)33(35(49)50)44(37,55)38(51)52/h8-12,14,19-20,25,33,36-37,45,54-55H,6-7,13,15-18,21-24H2,1-5H3,(H,49,50)(H,51,52)/t25?,33-,36+,37-,40+,41+,42+,43+,44-/m1/s1.

What are the key properties of (1S,9R,10R,11R,12S,19S)-12-ethyl-4-[(13S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylic acid?

(1S,9R,10R,11R,12S,19S)-12-ethyl-4-[(13S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylic acid has a molecular weight of 782.93 g/mol, XLogP of 3.67, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R,10R,11R,12S,19S)-12-ethyl-4-[(13S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylic acid is sourced from PubChem (CID 118599767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).