methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(1R,3R,18S)-18-ethyl-18-hydroxy-3-methoxycarbonyl-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10-tetraen-3-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

C47H60N4O9 — CID 11029204

About methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(1R,3R,18S)-18-ethyl-18-hydroxy-3-methoxycarbonyl-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10-tetraen-3-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-[(1R,3R,18S)-18-ethyl-18-hydroxy-3-methoxycarbonyl-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10-tetraen-3-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 11029204) has the molecular formula C47H60N4O9 and a molecular weight of 825.02 g/mol. Its IUPAC name is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(1R,3R,18S)-18-ethyl-18-hydroxy-3-methoxycarbonyl-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10-tetraen-3-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-[(1R,3R,18S)-18-ethyl-18-hydroxy-3-methoxycarbonyl-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10-tetraen-3-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: 11029204
• Molecular Formula: C47H60N4O9
• Molecular Weight: 825.02 g/mol
• Exact Mass: 824.44
• IUPAC Name: methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(1R,3R,18S)-18-ethyl-18-hydroxy-3-methoxycarbonyl-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10-tetraen-3-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(O)C[C@@H]2CN(CCCc3c([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/C47H60N4O9/c1-8-43(55)24-29-25-46(41(53)58-6,37-31(15-12-19-50(26-29)27-43)30-14-10-11-16-34(30)48-37)33-22-32-35(23-36(33)57-5)49(4)39-45(32)18-21-51-20-13-17-44(9-2,38(45)51)40(60-28(3)52)47(39,56)42(54)59-7/h10-11,13-14,16-17,22-23,29,38-40,48,55-56H,8-9,12,15,18-21,24-27H2,1-7H3/t29-,38-,39+,40+,43-,44+,45+,46+,47-/m0/s1
• InChIKey: OETCCGNJTFLDBI-CGHXQCNASA-N
• XLogP: 4.38
• TPSA: 154.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.02
LogP ≤ 5	4.38
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-12-ethyl-4-[(1R,3R,18S)-18-ethyl-18-hydroxy-3-methoxycarbonyl-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10-tetraen-3-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-[(1R,3R,18S)-18-ethyl-18-hydroxy-3-methoxycarbonyl-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10-tetraen-3-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 11029204) is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(1R,3R,18S)-18-ethyl-18-hydroxy-3-methoxycarbonyl-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10-tetraen-3-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-[(1R,3R,18S)-18-ethyl-18-hydroxy-3-methoxycarbonyl-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10-tetraen-3-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-[(1R,3R,18S)-18-ethyl-18-hydroxy-3-methoxycarbonyl-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10-tetraen-3-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(O)C[C@@H]2CN(CCCc3c([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-[(1R,3R,18S)-18-ethyl-18-hydroxy-3-methoxycarbonyl-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10-tetraen-3-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 OETCCGNJTFLDBI-CGHXQCNASA-N. The full InChI is InChI=1S/C47H60N4O9/c1-8-43(55)24-29-25-46(41(53)58-6,37-31(15-12-19-50(26-29)27-43)30-14-10-11-16-34(30)48-37)33-22-32-35(23-36(33)57-5)49(4)39-45(32)18-21-51-20-13-17-44(9-2,38(45)51)40(60-28(3)52)47(39,56)42(54)59-7/h10-11,13-14,16-17,22-23,29,38-40,48,55-56H,8-9,12,15,18-21,24-27H2,1-7H3/t29-,38-,39+,40+,43-,44+,45+,46+,47-/m0/s1.

What are the key properties of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(1R,3R,18S)-18-ethyl-18-hydroxy-3-methoxycarbonyl-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10-tetraen-3-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-[(1R,3R,18S)-18-ethyl-18-hydroxy-3-methoxycarbonyl-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10-tetraen-3-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 825.02 g/mol, XLogP of 4.38, 7 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-12-ethyl-4-[(1R,3R,18S)-18-ethyl-18-hydroxy-3-methoxycarbonyl-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10-tetraen-3-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 11029204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).