methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(12R,14S,16R)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-13-yl]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

C45H56N4O8 — CID 118357564

About methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(12R,14S,16R)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-13-yl]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(12R,14S,16R)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-13-yl]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate (PubChem CID 118357564) has the molecular formula C45H56N4O8 and a molecular weight of 780.96 g/mol. Its IUPAC name is methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(12R,14S,16R)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-13-yl]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(12R,14S,16R)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-13-yl]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
• PubChem CID: 118357564
• Molecular Formula: C45H56N4O8
• Molecular Weight: 780.96 g/mol
• Exact Mass: 780.41
• IUPAC Name: methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(12R,14S,16R)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-13-yl]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
• SMILES: CC[C@@H]1C[C@@H]2CN(Cc3c([nH]c4ccccc34)[C@H](C(=O)OC)C2c2ccc3c(c2OC)N(C)C2[C@]34CCN3CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]2(O)C(=O)OC)[C@H]34)C1
• InChI: InChI=1S/C45H56N4O8/c1-8-26-21-27-23-48(22-26)24-30-28-13-10-11-14-32(28)46-35(30)34(38(51)55-6)33(27)29-15-16-31-36(37(29)54-5)47(4)40-44(31)18-20-49-19-12-17-43(9-2,39(44)49)41(57-25(3)50)45(40,53)42(52)56-7/h10-17,26-27,33-34,39-41,46,53H,8-9,18-24H2,1-7H3/t26-,27-,33?,34-,39+,40?,41-,43-,44-,45+/m1/s1
• InChIKey: NVJNBDTUTFPBMP-FCOQFOPTSA-N
• XLogP: 5.02
• TPSA: 133.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.96
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(12R,14S,16R)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-13-yl]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?

The IUPAC name of methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(12R,14S,16R)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-13-yl]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate (CID 118357564) is methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(12R,14S,16R)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-13-yl]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate.

What is the SMILES notation for methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(12R,14S,16R)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-13-yl]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?

The canonical SMILES for methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(12R,14S,16R)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-13-yl]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate is CC[C@@H]1C[C@@H]2CN(Cc3c([nH]c4ccccc34)[C@H](C(=O)OC)C2c2ccc3c(c2OC)N(C)C2[C@]34CCN3CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]2(O)C(=O)OC)[C@H]34)C1.

What is the InChIKey of methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(12R,14S,16R)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-13-yl]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?

The InChIKey is NVJNBDTUTFPBMP-FCOQFOPTSA-N. The full InChI is InChI=1S/C45H56N4O8/c1-8-26-21-27-23-48(22-26)24-30-28-13-10-11-14-32(28)46-35(30)34(38(51)55-6)33(27)29-15-16-31-36(37(29)54-5)47(4)40-44(31)18-20-49-19-12-17-43(9-2,39(44)49)41(57-25(3)50)45(40,53)42(52)56-7/h10-17,26-27,33-34,39-41,46,53H,8-9,18-24H2,1-7H3/t26-,27-,33?,34-,39+,40?,41-,43-,44-,45+/m1/s1.

What are the key properties of methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(12R,14S,16R)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-13-yl]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?

methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(12R,14S,16R)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-13-yl]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate has a molecular weight of 780.96 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(12R,14S,16R)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-13-yl]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate is sourced from PubChem (CID 118357564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).