dimethyl (3S,14E)-3-[(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]-18-ethyl-9-iodo-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6(11),7,9,14,18-hexaene-3,14-dicarboxylate

C49H57IN4O10 — CID 118727874

About dimethyl (3S,14E)-3-[(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]-18-ethyl-9-iodo-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6(11),7,9,14,18-hexaene-3,14-dicarboxylate

dimethyl (3S,14E)-3-[(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]-18-ethyl-9-iodo-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6(11),7,9,14,18-hexaene-3,14-dicarboxylate (PubChem CID 118727874) has the molecular formula C49H57IN4O10 and a molecular weight of 988.92 g/mol. Its IUPAC name is dimethyl (3S,14E)-3-[(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]-18-ethyl-9-iodo-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6(11),7,9,14,18-hexaene-3,14-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (3S,14E)-3-[(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]-18-ethyl-9-iodo-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6(11),7,9,14,18-hexaene-3,14-dicarboxylate
• PubChem CID: 118727874
• Molecular Formula: C49H57IN4O10
• Molecular Weight: 988.92 g/mol
• Exact Mass: 988.31
• IUPAC Name: dimethyl (3S,14E)-3-[(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]-18-ethyl-9-iodo-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6(11),7,9,14,18-hexaene-3,14-dicarboxylate
• SMILES: CCC1=CC2CN(/C=C(/C(=O)OC)Cc3c([nH]c4ccc(I)cc34)[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/C49H57IN4O10/c1-9-28-18-29-23-48(44(57)62-7,39-33(32-20-31(50)12-13-36(32)51-39)19-30(40(56)61-6)26-53(24-28)25-29)35-21-34-37(22-38(35)60-5)52(4)42-47(34)15-17-54-16-11-14-46(10-2,41(47)54)43(64-27(3)55)49(42,59)45(58)63-8/h11-14,18,20-22,26,29,41-43,51,59H,9-10,15-17,19,23-25H2,1-8H3/b30-26+/t29?,41-,42+,43+,46+,47+,48-,49-/m0/s1
• InChIKey: VRKUVRJAEOSZFG-LUJDZOJYSA-N
• XLogP: 5.46
• TPSA: 160.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.92
LogP ≤ 5	5.46
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,14E)-3-[(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]-18-ethyl-9-iodo-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6(11),7,9,14,18-hexaene-3,14-dicarboxylate?

The IUPAC name of dimethyl (3S,14E)-3-[(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]-18-ethyl-9-iodo-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6(11),7,9,14,18-hexaene-3,14-dicarboxylate (CID 118727874) is dimethyl (3S,14E)-3-[(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]-18-ethyl-9-iodo-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6(11),7,9,14,18-hexaene-3,14-dicarboxylate.

What is the SMILES notation for dimethyl (3S,14E)-3-[(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]-18-ethyl-9-iodo-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6(11),7,9,14,18-hexaene-3,14-dicarboxylate?

The canonical SMILES for dimethyl (3S,14E)-3-[(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]-18-ethyl-9-iodo-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6(11),7,9,14,18-hexaene-3,14-dicarboxylate is CCC1=CC2CN(/C=C(/C(=O)OC)Cc3c([nH]c4ccc(I)cc34)[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 dimethyl (3S,14E)-3-[(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]-18-ethyl-9-iodo-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6(11),7,9,14,18-hexaene-3,14-dicarboxylate?

The InChIKey is VRKUVRJAEOSZFG-LUJDZOJYSA-N. The full InChI is InChI=1S/C49H57IN4O10/c1-9-28-18-29-23-48(44(57)62-7,39-33(32-20-31(50)12-13-36(32)51-39)19-30(40(56)61-6)26-53(24-28)25-29)35-21-34-37(22-38(35)60-5)52(4)42-47(34)15-17-54-16-11-14-46(10-2,41(47)54)43(64-27(3)55)49(42,59)45(58)63-8/h11-14,18,20-22,26,29,41-43,51,59H,9-10,15-17,19,23-25H2,1-8H3/b30-26+/t29?,41-,42+,43+,46+,47+,48-,49-/m0/s1.

What are the key properties of dimethyl (3S,14E)-3-[(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]-18-ethyl-9-iodo-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6(11),7,9,14,18-hexaene-3,14-dicarboxylate?

dimethyl (3S,14E)-3-[(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]-18-ethyl-9-iodo-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6(11),7,9,14,18-hexaene-3,14-dicarboxylate has a molecular weight of 988.92 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (3S,14E)-3-[(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]-18-ethyl-9-iodo-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6(11),7,9,14,18-hexaene-3,14-dicarboxylate is sourced from PubChem (CID 118727874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).