methyl (1R,9R,11R,19S)-11-acetyloxy-13-ethyl-4-[(13S)-17-ethyl-13-(formyloxymethyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5-(hydroxymethyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

C46H56N4O8 — CID 88862855

About methyl (1R,9R,11R,19S)-11-acetyloxy-13-ethyl-4-[(13S)-17-ethyl-13-(formyloxymethyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5-(hydroxymethyl)-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,9R,11R,19S)-11-acetyloxy-13-ethyl-4-[(13S)-17-ethyl-13-(formyloxymethyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5-(hydroxymethyl)-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 88862855) has the molecular formula C46H56N4O8 and a molecular weight of 792.97 g/mol. Its IUPAC name is methyl (1R,9R,11R,19S)-11-acetyloxy-13-ethyl-4-[(13S)-17-ethyl-13-(formyloxymethyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5-(hydroxymethyl)-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,9R,11R,19S)-11-acetyloxy-13-ethyl-4-[(13S)-17-ethyl-13-(formyloxymethyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5-(hydroxymethyl)-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: 88862855
• Molecular Formula: C46H56N4O8
• Molecular Weight: 792.97 g/mol
• Exact Mass: 792.41
• IUPAC Name: methyl (1R,9R,11R,19S)-11-acetyloxy-13-ethyl-4-[(13S)-17-ethyl-13-(formyloxymethyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5-(hydroxymethyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
• SMILES: CCC1=CC2CN(CCc3c([nH]c4ccccc34)[C@@](COC=O)(c3cc4c(cc3CO)N(C)[C@H]3C(O)(C(=O)OC)[C@H](OC(C)=O)C5C(CC)=CCN6CC[C@]43[C@H]56)C2)C1
• InChI: InChI=1S/C46H56N4O8/c1-6-28-18-29-21-44(25-57-26-52,39-33(13-15-49(22-28)23-29)32-10-8-9-11-36(32)47-39)34-20-35-37(19-31(34)24-51)48(4)42-45(35)14-17-50-16-12-30(7-2)38(40(45)50)41(58-27(3)53)46(42,55)43(54)56-5/h8-12,18-20,26,29,38,40-42,47,51,55H,6-7,13-17,21-25H2,1-5H3/t29?,38?,40-,41+,42+,44-,45+,46?/m0/s1
• InChIKey: BRWVATOABUMUEN-ZEHMZERFSA-N
• XLogP: 4.28
• TPSA: 144.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.97
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,11R,19S)-11-acetyloxy-13-ethyl-4-[(13S)-17-ethyl-13-(formyloxymethyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5-(hydroxymethyl)-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,9R,11R,19S)-11-acetyloxy-13-ethyl-4-[(13S)-17-ethyl-13-(formyloxymethyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5-(hydroxymethyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate (CID 88862855) is methyl (1R,9R,11R,19S)-11-acetyloxy-13-ethyl-4-[(13S)-17-ethyl-13-(formyloxymethyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5-(hydroxymethyl)-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,9R,11R,19S)-11-acetyloxy-13-ethyl-4-[(13S)-17-ethyl-13-(formyloxymethyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5-(hydroxymethyl)-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,9R,11R,19S)-11-acetyloxy-13-ethyl-4-[(13S)-17-ethyl-13-(formyloxymethyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5-(hydroxymethyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate is CCC1=CC2CN(CCc3c([nH]c4ccccc34)[C@@](COC=O)(c3cc4c(cc3CO)N(C)[C@H]3C(O)(C(=O)OC)[C@H](OC(C)=O)C5C(CC)=CCN6CC[C@]43[C@H]56)C2)C1.

What is the InChIKey of methyl (1R,9R,11R,19S)-11-acetyloxy-13-ethyl-4-[(13S)-17-ethyl-13-(formyloxymethyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5-(hydroxymethyl)-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 BRWVATOABUMUEN-ZEHMZERFSA-N. The full InChI is InChI=1S/C46H56N4O8/c1-6-28-18-29-21-44(25-57-26-52,39-33(13-15-49(22-28)23-29)32-10-8-9-11-36(32)47-39)34-20-35-37(19-31(34)24-51)48(4)42-45(35)14-17-50-16-12-30(7-2)38(40(45)50)41(58-27(3)53)46(42,55)43(54)56-5/h8-12,18-20,26,29,38,40-42,47,51,55H,6-7,13-17,21-25H2,1-5H3/t29?,38?,40-,41+,42+,44-,45+,46?/m0/s1.

What are the key properties of methyl (1R,9R,11R,19S)-11-acetyloxy-13-ethyl-4-[(13S)-17-ethyl-13-(formyloxymethyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5-(hydroxymethyl)-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,9R,11R,19S)-11-acetyloxy-13-ethyl-4-[(13S)-17-ethyl-13-(formyloxymethyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5-(hydroxymethyl)-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 792.97 g/mol, XLogP of 4.28, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9R,11R,19S)-11-acetyloxy-13-ethyl-4-[(13S)-17-ethyl-13-(formyloxymethyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5-(hydroxymethyl)-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 88862855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).