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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethyl (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
SMILESCCC1=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
InChIInChI=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
InChIKeyIGEVEWDNRXMHOG-DOZJXERFSA-N
MW930.11 g/mol
LogP5.07
Rot. Bonds9
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).
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Sources
- PubChem CID 134134721 — identifiers, structure, computed properties (public domain)
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