methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-methoxycarbonyl-17-[[5-(pyrimidine-4-carbonylamino)-1,3-dihydroisoindole-2-carbonyl]amino]-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-carboxylate

C60H69N9O10 — CID 155515735

About methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-methoxycarbonyl-17-[[5-(pyrimidine-4-carbonylamino)-1,3-dihydroisoindole-2-carbonyl]amino]-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-carboxylate

methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-methoxycarbonyl-17-[[5-(pyrimidine-4-carbonylamino)-1,3-dihydroisoindole-2-carbonyl]amino]-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-carboxylate (PubChem CID 155515735) has the molecular formula C60H69N9O10 and a molecular weight of 1076.26 g/mol. Its IUPAC name is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-methoxycarbonyl-17-[[5-(pyrimidine-4-carbonylamino)-1,3-dihydroisoindole-2-carbonyl]amino]-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-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-methoxycarbonyl-17-[[5-(pyrimidine-4-carbonylamino)-1,3-dihydroisoindole-2-carbonyl]amino]-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-carboxylate
• PubChem CID: 155515735
• Molecular Formula: C60H69N9O10
• Molecular Weight: 1076.26 g/mol
• Exact Mass: 1075.52
• IUPAC Name: methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-methoxycarbonyl-17-[[5-(pyrimidine-4-carbonylamino)-1,3-dihydroisoindole-2-carbonyl]amino]-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-carboxylate
• SMILES: CC[C@]1(NC(=O)N2Cc3ccc(NC(=O)c4ccncn4)cc3C2)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/C60H69N9O10/c1-8-56(65-55(74)69-31-37-15-16-39(25-38(37)32-69)63-49(71)45-17-21-61-34-62-45)28-36-29-59(53(72)77-6,48-41(18-23-67(30-36)33-56)40-13-10-11-14-44(40)64-48)43-26-42-46(27-47(43)76-5)66(4)51-58(42)20-24-68-22-12-19-57(9-2,50(58)68)52(79-35(3)70)60(51,75)54(73)78-7/h10-17,19,21,25-27,34,36,50-52,64,75H,8-9,18,20,22-24,28-33H2,1-7H3,(H,63,71)(H,65,74)/t36-,50+,51-,52-,56+,57-,58-,59+,60+/m1/s1
• InChIKey: MTTKAKQHNXDUHD-JKQLJTASSA-N
• XLogP: 5.77
• TPSA: 221.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.26
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-methoxycarbonyl-17-[[5-(pyrimidine-4-carbonylamino)-1,3-dihydroisoindole-2-carbonyl]amino]-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-carboxylate?

The IUPAC name of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-methoxycarbonyl-17-[[5-(pyrimidine-4-carbonylamino)-1,3-dihydroisoindole-2-carbonyl]amino]-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-carboxylate (CID 155515735) is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-methoxycarbonyl-17-[[5-(pyrimidine-4-carbonylamino)-1,3-dihydroisoindole-2-carbonyl]amino]-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-carboxylate.

What is the SMILES notation for methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-methoxycarbonyl-17-[[5-(pyrimidine-4-carbonylamino)-1,3-dihydroisoindole-2-carbonyl]amino]-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-carboxylate?

The canonical SMILES for methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-methoxycarbonyl-17-[[5-(pyrimidine-4-carbonylamino)-1,3-dihydroisoindole-2-carbonyl]amino]-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-carboxylate is CC[C@]1(NC(=O)N2Cc3ccc(NC(=O)c4ccncn4)cc3C2)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-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-methoxycarbonyl-17-[[5-(pyrimidine-4-carbonylamino)-1,3-dihydroisoindole-2-carbonyl]amino]-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-carboxylate?

The InChIKey is MTTKAKQHNXDUHD-JKQLJTASSA-N. The full InChI is InChI=1S/C60H69N9O10/c1-8-56(65-55(74)69-31-37-15-16-39(25-38(37)32-69)63-49(71)45-17-21-61-34-62-45)28-36-29-59(53(72)77-6,48-41(18-23-67(30-36)33-56)40-13-10-11-14-44(40)64-48)43-26-42-46(27-47(43)76-5)66(4)51-58(42)20-24-68-22-12-19-57(9-2,50(58)68)52(79-35(3)70)60(51,75)54(73)78-7/h10-17,19,21,25-27,34,36,50-52,64,75H,8-9,18,20,22-24,28-33H2,1-7H3,(H,63,71)(H,65,74)/t36-,50+,51-,52-,56+,57-,58-,59+,60+/m1/s1.

What are the key properties of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-methoxycarbonyl-17-[[5-(pyrimidine-4-carbonylamino)-1,3-dihydroisoindole-2-carbonyl]amino]-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-carboxylate?

methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-methoxycarbonyl-17-[[5-(pyrimidine-4-carbonylamino)-1,3-dihydroisoindole-2-carbonyl]amino]-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-carboxylate has a molecular weight of 1076.26 g/mol, XLogP of 5.77, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-methoxycarbonyl-17-[[5-(pyrimidine-4-carbonylamino)-1,3-dihydroisoindole-2-carbonyl]amino]-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-carboxylate is sourced from PubChem (CID 155515735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).