methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-17-(1,3-dihydroisoindole-2-carbonylamino)-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-2,4,6,13-tetraene-10-carboxylate

C55H66N6O9 — CID 73351141

About methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-17-(1,3-dihydroisoindole-2-carbonylamino)-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-2,4,6,13-tetraene-10-carboxylate

methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-17-(1,3-dihydroisoindole-2-carbonylamino)-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-2,4,6,13-tetraene-10-carboxylate (PubChem CID 73351141) has the molecular formula C55H66N6O9 and a molecular weight of 955.17 g/mol. Its IUPAC name is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-17-(1,3-dihydroisoindole-2-carbonylamino)-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-2,4,6,13-tetraene-10-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-17-(1,3-dihydroisoindole-2-carbonylamino)-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-2,4,6,13-tetraene-10-carboxylate
• PubChem CID: 73351141
• Molecular Formula: C55H66N6O9
• Molecular Weight: 955.17 g/mol
• Exact Mass: 954.49
• IUPAC Name: methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-17-(1,3-dihydroisoindole-2-carbonylamino)-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-2,4,6,13-tetraene-10-carboxylate
• SMILES: CC[C@]1(NC(=O)N2Cc3ccccc3C2)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
• InChI: InChI=1S/C55H66N6O9/c1-8-51(57-50(65)61-30-35-15-10-11-16-36(35)31-61)27-34-28-54(48(63)68-6,44-38(19-23-59(29-34)32-51)37-17-12-13-18-41(37)56-44)40-25-39-42(26-43(40)67-5)58(4)46-53(39)21-24-60-22-14-20-52(9-2,45(53)60)47(70-33(3)62)55(46,66)49(64)69-7/h10-18,20,25-26,34,45-47,56,66H,8-9,19,21-24,27-32H2,1-7H3,(H,57,65)/t34-,45+,46-,47-,51+,52-,53-,54+,55+/m1/s1
• InChIKey: LZGJXJDYJABMAW-ZEANNSDJSA-N
• XLogP: 5.72
• TPSA: 166.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.17
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-17-(1,3-dihydroisoindole-2-carbonylamino)-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-2,4,6,13-tetraene-10-carboxylate?

The IUPAC name of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-17-(1,3-dihydroisoindole-2-carbonylamino)-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-2,4,6,13-tetraene-10-carboxylate (CID 73351141) is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-17-(1,3-dihydroisoindole-2-carbonylamino)-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-2,4,6,13-tetraene-10-carboxylate.

What is the SMILES notation for methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-17-(1,3-dihydroisoindole-2-carbonylamino)-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-2,4,6,13-tetraene-10-carboxylate?

The canonical SMILES for methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-17-(1,3-dihydroisoindole-2-carbonylamino)-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-2,4,6,13-tetraene-10-carboxylate is CC[C@]1(NC(=O)N2Cc3ccccc3C2)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.

What is the InChIKey of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-17-(1,3-dihydroisoindole-2-carbonylamino)-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-2,4,6,13-tetraene-10-carboxylate?

The InChIKey is LZGJXJDYJABMAW-ZEANNSDJSA-N. The full InChI is InChI=1S/C55H66N6O9/c1-8-51(57-50(65)61-30-35-15-10-11-16-36(35)31-61)27-34-28-54(48(63)68-6,44-38(19-23-59(29-34)32-51)37-17-12-13-18-41(37)56-44)40-25-39-42(26-43(40)67-5)58(4)46-53(39)21-24-60-22-14-20-52(9-2,45(53)60)47(70-33(3)62)55(46,66)49(64)69-7/h10-18,20,25-26,34,45-47,56,66H,8-9,19,21-24,27-32H2,1-7H3,(H,57,65)/t34-,45+,46-,47-,51+,52-,53-,54+,55+/m1/s1.

What are the key properties of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-17-(1,3-dihydroisoindole-2-carbonylamino)-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-2,4,6,13-tetraene-10-carboxylate?

methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-17-(1,3-dihydroisoindole-2-carbonylamino)-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-2,4,6,13-tetraene-10-carboxylate has a molecular weight of 955.17 g/mol, XLogP of 5.72, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-17-(1,3-dihydroisoindole-2-carbonylamino)-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-2,4,6,13-tetraene-10-carboxylate is sourced from PubChem (CID 73351141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).