methyl (17S,19S)-17-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-21-ethyl-4-(2-methylpropyl)-3,5-dioxo-1,4,15-triazapentacyclo[17.3.1.02,6.08,16.09,14]tricosa-2(6),8(16),9,11,13,20-hexaene-17-carboxylate

C53H63N5O10 — CID 134134721

About methyl (17S,19S)-17-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-21-ethyl-4-(2-methylpropyl)-3,5-dioxo-1,4,15-triazapentacyclo[17.3.1.02,6.08,16.09,14]tricosa-2(6),8(16),9,11,13,20-hexaene-17-carboxylate

methyl (17S,19S)-17-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-21-ethyl-4-(2-methylpropyl)-3,5-dioxo-1,4,15-triazapentacyclo[17.3.1.02,6.08,16.09,14]tricosa-2(6),8(16),9,11,13,20-hexaene-17-carboxylate (PubChem CID 134134721) has the molecular formula C53H63N5O10 and a molecular weight of 930.11 g/mol. Its IUPAC name is methyl (17S,19S)-17-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-21-ethyl-4-(2-methylpropyl)-3,5-dioxo-1,4,15-triazapentacyclo[17.3.1.02,6.08,16.09,14]tricosa-2(6),8(16),9,11,13,20-hexaene-17-carboxylate.

Molecular Properties

• Compound Name: methyl (17S,19S)-17-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-21-ethyl-4-(2-methylpropyl)-3,5-dioxo-1,4,15-triazapentacyclo[17.3.1.02,6.08,16.09,14]tricosa-2(6),8(16),9,11,13,20-hexaene-17-carboxylate
• PubChem CID: 134134721
• Molecular Formula: C53H63N5O10
• Molecular Weight: 930.11 g/mol
• Exact Mass: 929.46
• IUPAC Name: methyl (17S,19S)-17-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-21-ethyl-4-(2-methylpropyl)-3,5-dioxo-1,4,15-triazapentacyclo[17.3.1.02,6.08,16.09,14]tricosa-2(6),8(16),9,11,13,20-hexaene-17-carboxylate
• SMILES: CCC1=C[C@H]2CN(C1)C1=C(Cc3c([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)C(=O)N(CC(C)C)C1=O
• InChI: InChI=1S/C53H63N5O10/c1-10-31-21-32-25-52(48(62)66-8,42-34(33-15-12-13-16-38(33)54-42)22-35-41(57(27-31)28-32)44(61)58(43(35)60)26-29(3)4)37-23-36-39(24-40(37)65-7)55(6)46-51(36)18-20-56-19-14-17-50(11-2,45(51)56)47(68-30(5)59)53(46,64)49(63)67-9/h12-17,21,23-24,29,32,45-47,54,64H,10-11,18-20,22,25-28H2,1-9H3/t32-,45+,46-,47-,50-,51-,52+,53+/m1/s1
• InChIKey: IGEVEWDNRXMHOG-DOZJXERFSA-N
• XLogP: 5.07
• TPSA: 171.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.11
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (17S,19S)-17-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-21-ethyl-4-(2-methylpropyl)-3,5-dioxo-1,4,15-triazapentacyclo[17.3.1.02,6.08,16.09,14]tricosa-2(6),8(16),9,11,13,20-hexaene-17-carboxylate?

The IUPAC name of methyl (17S,19S)-17-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-21-ethyl-4-(2-methylpropyl)-3,5-dioxo-1,4,15-triazapentacyclo[17.3.1.02,6.08,16.09,14]tricosa-2(6),8(16),9,11,13,20-hexaene-17-carboxylate (CID 134134721) is methyl (17S,19S)-17-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-21-ethyl-4-(2-methylpropyl)-3,5-dioxo-1,4,15-triazapentacyclo[17.3.1.02,6.08,16.09,14]tricosa-2(6),8(16),9,11,13,20-hexaene-17-carboxylate.

What is the SMILES notation for methyl (17S,19S)-17-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-21-ethyl-4-(2-methylpropyl)-3,5-dioxo-1,4,15-triazapentacyclo[17.3.1.02,6.08,16.09,14]tricosa-2(6),8(16),9,11,13,20-hexaene-17-carboxylate?

The canonical SMILES for methyl (17S,19S)-17-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-21-ethyl-4-(2-methylpropyl)-3,5-dioxo-1,4,15-triazapentacyclo[17.3.1.02,6.08,16.09,14]tricosa-2(6),8(16),9,11,13,20-hexaene-17-carboxylate is CCC1=C[C@H]2CN(C1)C1=C(Cc3c([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)C(=O)N(CC(C)C)C1=O.

What is the InChIKey of methyl (17S,19S)-17-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-21-ethyl-4-(2-methylpropyl)-3,5-dioxo-1,4,15-triazapentacyclo[17.3.1.02,6.08,16.09,14]tricosa-2(6),8(16),9,11,13,20-hexaene-17-carboxylate?

The InChIKey is IGEVEWDNRXMHOG-DOZJXERFSA-N. The full InChI is InChI=1S/C53H63N5O10/c1-10-31-21-32-25-52(48(62)66-8,42-34(33-15-12-13-16-38(33)54-42)22-35-41(57(27-31)28-32)44(61)58(43(35)60)26-29(3)4)37-23-36-39(24-40(37)65-7)55(6)46-51(36)18-20-56-19-14-17-50(11-2,45(51)56)47(68-30(5)59)53(46,64)49(63)67-9/h12-17,21,23-24,29,32,45-47,54,64H,10-11,18-20,22,25-28H2,1-9H3/t32-,45+,46-,47-,50-,51-,52+,53+/m1/s1.

What are the key properties of methyl (17S,19S)-17-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-21-ethyl-4-(2-methylpropyl)-3,5-dioxo-1,4,15-triazapentacyclo[17.3.1.02,6.08,16.09,14]tricosa-2(6),8(16),9,11,13,20-hexaene-17-carboxylate?

methyl (17S,19S)-17-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-21-ethyl-4-(2-methylpropyl)-3,5-dioxo-1,4,15-triazapentacyclo[17.3.1.02,6.08,16.09,14]tricosa-2(6),8(16),9,11,13,20-hexaene-17-carboxylate has a molecular weight of 930.11 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (17S,19S)-17-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-21-ethyl-4-(2-methylpropyl)-3,5-dioxo-1,4,15-triazapentacyclo[17.3.1.02,6.08,16.09,14]tricosa-2(6),8(16),9,11,13,20-hexaene-17-carboxylate is sourced from PubChem (CID 134134721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).