methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-5,12-diethyl-4-[(12S,14R)-16-ethyl-12-(2-hydroxyacetyl)-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-triene-10-carboxylate

C46H58N4O7 — CID 134596446

About methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-5,12-diethyl-4-[(12S,14R)-16-ethyl-12-(2-hydroxyacetyl)-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-triene-10-carboxylate

methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-5,12-diethyl-4-[(12S,14R)-16-ethyl-12-(2-hydroxyacetyl)-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-triene-10-carboxylate (PubChem CID 134596446) has the molecular formula C46H58N4O7 and a molecular weight of 778.99 g/mol. Its IUPAC name is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-5,12-diethyl-4-[(12S,14R)-16-ethyl-12-(2-hydroxyacetyl)-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-triene-10-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-5,12-diethyl-4-[(12S,14R)-16-ethyl-12-(2-hydroxyacetyl)-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-triene-10-carboxylate
• PubChem CID: 134596446
• Molecular Formula: C46H58N4O7
• Molecular Weight: 778.99 g/mol
• Exact Mass: 778.43
• IUPAC Name: methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-5,12-diethyl-4-[(12S,14R)-16-ethyl-12-(2-hydroxyacetyl)-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-triene-10-carboxylate
• SMILES: CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)CO)(c1cc3c(cc1CC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)CCCN5CC[C@]31[C@@H]54)C2
• InChI: InChI=1S/C46H58N4O7/c1-7-28-19-29-22-45(37(53)26-51,38-32(25-49(23-28)24-29)31-13-10-11-14-35(31)47-38)33-21-34-36(20-30(33)8-2)48(5)40-44(34)16-18-50-17-12-15-43(9-3,39(44)50)41(57-27(4)52)46(40,55)42(54)56-6/h10-11,13-14,19-21,29,39-41,47,51,55H,7-9,12,15-18,22-26H2,1-6H3/t29-,39-,40+,41+,43+,44+,45+,46-/m0/s1
• InChIKey: DBDFLXKGRIYFCL-UALDSOEQSA-N
• XLogP: 4.92
• TPSA: 135.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	778.99
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-5,12-diethyl-4-[(12S,14R)-16-ethyl-12-(2-hydroxyacetyl)-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-triene-10-carboxylate?

The IUPAC name of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-5,12-diethyl-4-[(12S,14R)-16-ethyl-12-(2-hydroxyacetyl)-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-triene-10-carboxylate (CID 134596446) is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-5,12-diethyl-4-[(12S,14R)-16-ethyl-12-(2-hydroxyacetyl)-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-triene-10-carboxylate.

What is the SMILES notation for methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-5,12-diethyl-4-[(12S,14R)-16-ethyl-12-(2-hydroxyacetyl)-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-triene-10-carboxylate?

The canonical SMILES for methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-5,12-diethyl-4-[(12S,14R)-16-ethyl-12-(2-hydroxyacetyl)-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-triene-10-carboxylate is CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)CO)(c1cc3c(cc1CC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)CCCN5CC[C@]31[C@@H]54)C2.

What is the InChIKey of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-5,12-diethyl-4-[(12S,14R)-16-ethyl-12-(2-hydroxyacetyl)-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-triene-10-carboxylate?

The InChIKey is DBDFLXKGRIYFCL-UALDSOEQSA-N. The full InChI is InChI=1S/C46H58N4O7/c1-7-28-19-29-22-45(37(53)26-51,38-32(25-49(23-28)24-29)31-13-10-11-14-35(31)47-38)33-21-34-36(20-30(33)8-2)48(5)40-44(34)16-18-50-17-12-15-43(9-3,39(44)50)41(57-27(4)52)46(40,55)42(54)56-6/h10-11,13-14,19-21,29,39-41,47,51,55H,7-9,12,15-18,22-26H2,1-6H3/t29-,39-,40+,41+,43+,44+,45+,46-/m0/s1.

What are the key properties of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-5,12-diethyl-4-[(12S,14R)-16-ethyl-12-(2-hydroxyacetyl)-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-triene-10-carboxylate?

methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-5,12-diethyl-4-[(12S,14R)-16-ethyl-12-(2-hydroxyacetyl)-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-triene-10-carboxylate has a molecular weight of 778.99 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-5,12-diethyl-4-[(12S,14R)-16-ethyl-12-(2-hydroxyacetyl)-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-triene-10-carboxylate is sourced from PubChem (CID 134596446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).