(1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R,17S)-17-[(2-diethoxyphosphorylacetyl)amino]-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylic acid

C51H70N5O12P — CID 89108909

About (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R,17S)-17-[(2-diethoxyphosphorylacetyl)amino]-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylic acid

(1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R,17S)-17-[(2-diethoxyphosphorylacetyl)amino]-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylic acid (PubChem CID 89108909) has the molecular formula C51H70N5O12P and a molecular weight of 976.12 g/mol. Its IUPAC name is (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R,17S)-17-[(2-diethoxyphosphorylacetyl)amino]-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylic acid.

Molecular Properties

• Compound Name: (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R,17S)-17-[(2-diethoxyphosphorylacetyl)amino]-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylic acid
• PubChem CID: 89108909
• Molecular Formula: C51H70N5O12P
• Molecular Weight: 976.12 g/mol
• Exact Mass: 975.48
• IUPAC Name: (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R,17S)-17-[(2-diethoxyphosphorylacetyl)amino]-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylic acid
• SMILES: CCOP(=O)(CC(=O)N[C@@]1(CC)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(C3C=C4C(=CC3OC)N(C)[C@H]3[C@@](O)(C(=O)O)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1)OCC
• InChI: InChI=1S/C51H70N5O12P/c1-9-47(53-40(58)29-69(63,66-11-3)67-12-4)26-32-27-50(46(61)65-8,41-34(18-22-55(28-32)30-47)33-16-13-14-17-37(33)52-41)36-24-35-38(25-39(36)64-7)54(6)43-49(35)20-23-56-21-15-19-48(10-2,42(49)56)44(68-31(5)57)51(43,62)45(59)60/h13-17,19,24-25,32,36,39,42-44,52,62H,9-12,18,20-23,26-30H2,1-8H3,(H,53,58)(H,59,60)/t32-,36?,39?,42-,43+,44+,47-,48+,49+,50-,51-/m0/s1
• InChIKey: UMPACXFEPIFOKG-SATFVFGOSA-N
• XLogP: 4.93
• TPSA: 209.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	976.12
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R,17S)-17-[(2-diethoxyphosphorylacetyl)amino]-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylic acid?

The IUPAC name of (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R,17S)-17-[(2-diethoxyphosphorylacetyl)amino]-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylic acid (CID 89108909) is (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R,17S)-17-[(2-diethoxyphosphorylacetyl)amino]-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylic acid.

What is the SMILES notation for (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R,17S)-17-[(2-diethoxyphosphorylacetyl)amino]-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylic acid?

The canonical SMILES for (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R,17S)-17-[(2-diethoxyphosphorylacetyl)amino]-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylic acid is CCOP(=O)(CC(=O)N[C@@]1(CC)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(C3C=C4C(=CC3OC)N(C)[C@H]3[C@@](O)(C(=O)O)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1)OCC.

What is the InChIKey of (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R,17S)-17-[(2-diethoxyphosphorylacetyl)amino]-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylic acid?

The InChIKey is UMPACXFEPIFOKG-SATFVFGOSA-N. The full InChI is InChI=1S/C51H70N5O12P/c1-9-47(53-40(58)29-69(63,66-11-3)67-12-4)26-32-27-50(46(61)65-8,41-34(18-22-55(28-32)30-47)33-16-13-14-17-37(33)52-41)36-24-35-38(25-39(36)64-7)54(6)43-49(35)20-23-56-21-15-19-48(10-2,42(49)56)44(68-31(5)57)51(43,62)45(59)60/h13-17,19,24-25,32,36,39,42-44,52,62H,9-12,18,20-23,26-30H2,1-8H3,(H,53,58)(H,59,60)/t32-,36?,39?,42-,43+,44+,47-,48+,49+,50-,51-/m0/s1.

What are the key properties of (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R,17S)-17-[(2-diethoxyphosphorylacetyl)amino]-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylic acid?

(1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R,17S)-17-[(2-diethoxyphosphorylacetyl)amino]-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylic acid has a molecular weight of 976.12 g/mol, XLogP of 4.93, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R,17S)-17-[(2-diethoxyphosphorylacetyl)amino]-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylic acid is sourced from PubChem (CID 89108909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).