methyl (1R,9R,10S,11R,12R,19R)-4-[(12S,14S)-6-acetyl-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-11-acetyloxy-12-ethyl-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

C47H56N4O9 — CID 11787705

About methyl (1R,9R,10S,11R,12R,19R)-4-[(12S,14S)-6-acetyl-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-11-acetyloxy-12-ethyl-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)-4-[(12S,14S)-6-acetyl-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-11-acetyloxy-12-ethyl-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 11787705) has the molecular formula C47H56N4O9 and a molecular weight of 820.98 g/mol. Its IUPAC name is methyl (1R,9R,10S,11R,12R,19R)-4-[(12S,14S)-6-acetyl-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-11-acetyloxy-12-ethyl-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)-4-[(12S,14S)-6-acetyl-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-11-acetyloxy-12-ethyl-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: 11787705
• Molecular Formula: C47H56N4O9
• Molecular Weight: 820.98 g/mol
• Exact Mass: 820.40
• IUPAC Name: methyl (1R,9R,10S,11R,12R,19R)-4-[(12S,14S)-6-acetyl-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-11-acetyloxy-12-ethyl-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: CCC1=C[C@H]2CN(C1)Cc1c([nH]c3ccc(C(C)=O)cc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2
• InChI: InChI=1S/C47H56N4O9/c1-9-28-18-29-22-46(42(54)58-7,38-32(25-50(23-28)24-29)31-19-30(26(3)52)12-13-35(31)48-38)34-20-33-36(21-37(34)57-6)49(5)40-45(33)15-17-51-16-11-14-44(10-2,39(45)51)41(60-27(4)53)47(40,56)43(55)59-8/h11-14,18-21,29,39-41,48,56H,9-10,15-17,22-25H2,1-8H3/t29-,39+,40-,41-,44-,45-,46+,47+/m1/s1
• InChIKey: YLIVRNKDBBNZPK-GBZQTZFASA-N
• XLogP: 4.96
• TPSA: 150.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.98
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
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)-4-[(12S,14S)-6-acetyl-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-11-acetyloxy-12-ethyl-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)-4-[(12S,14S)-6-acetyl-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-11-acetyloxy-12-ethyl-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 11787705) is methyl (1R,9R,10S,11R,12R,19R)-4-[(12S,14S)-6-acetyl-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-11-acetyloxy-12-ethyl-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)-4-[(12S,14S)-6-acetyl-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-11-acetyloxy-12-ethyl-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)-4-[(12S,14S)-6-acetyl-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-11-acetyloxy-12-ethyl-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 CCC1=C[C@H]2CN(C1)Cc1c([nH]c3ccc(C(C)=O)cc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2.

What is the InChIKey of methyl (1R,9R,10S,11R,12R,19R)-4-[(12S,14S)-6-acetyl-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-11-acetyloxy-12-ethyl-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 YLIVRNKDBBNZPK-GBZQTZFASA-N. The full InChI is InChI=1S/C47H56N4O9/c1-9-28-18-29-22-46(42(54)58-7,38-32(25-50(23-28)24-29)31-19-30(26(3)52)12-13-35(31)48-38)34-20-33-36(21-37(34)57-6)49(5)40-45(33)15-17-51-16-11-14-44(10-2,39(45)51)41(60-27(4)53)47(40,56)43(55)59-8/h11-14,18-21,29,39-41,48,56H,9-10,15-17,22-25H2,1-8H3/t29-,39+,40-,41-,44-,45-,46+,47+/m1/s1.

What are the key properties of methyl (1R,9R,10S,11R,12R,19R)-4-[(12S,14S)-6-acetyl-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-11-acetyloxy-12-ethyl-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)-4-[(12S,14S)-6-acetyl-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-11-acetyloxy-12-ethyl-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 820.98 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9R,10S,11R,12R,19R)-4-[(12S,14S)-6-acetyl-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-11-acetyloxy-12-ethyl-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 11787705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).