methyl (13S)-13-[(10R,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]-1,11-diazapentacyclo[13.7.1.04,12.05,10.016,21]tricosa-4(12),5,7,9-tetraene-13-carboxylate

C48H60N4O8 — CID 6712081

IUPACmethyl (13S)-13-[(10R,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]-1,11-diazapentacyclo[13.7.1.04,12.05,10.016,21]tricosa-4(12),5,7,9-tetraene-13-carboxylate
SMILESCC[C@]12C=CCN3CCC4(c5cc([C@@]6(C(=O)OC)CC7CN(CCc8c6[nH]c6ccccc86)CC6CCCCC67)c(OC)cc5N(C)C4[C@](O)(C(=O)OC)C1OC(C)=O)[C@@H]32
InChIInChI=1S/C48H60N4O8/c1-7-45-18-12-20-52-22-19-46(40(45)52)34-23-35(38(57-4)24-37(34)50(3)41(46)48(56,44(55)59-6)42(45)60-28(2)53)47(43(54)58-5)25-30-27-51(26-29-13-8-9-14-31(29)30)21-17-33-32-15-10-11-16-36(32)49-39(33)47/h10-12,15-16,18,23-24,29-31,40-42,49,56H,7-9,13-14,17,19-22,25-27H2,1-6H3/t29?,30?,31?,40-,41?,42?,45+,46?,47-,48+/m0/s1
InChIKeyIMJFLFBQIFWPEO-YMMBISQFSA-N
MW821.03 g/mol
LogP5.27
Rot. Bonds6

About methyl (13S)-13-[(10R,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]-1,11-diazapentacyclo[13.7.1.04,12.05,10.016,21]tricosa-4(12),5,7,9-tetraene-13-carboxylate

methyl (13S)-13-[(10R,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]-1,11-diazapentacyclo[13.7.1.04,12.05,10.016,21]tricosa-4(12),5,7,9-tetraene-13-carboxylate (PubChem CID 6712081) has the molecular formula C48H60N4O8 and a molecular weight of 821.03 g/mol. Its IUPAC name is methyl (13S)-13-[(10R,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]-1,11-diazapentacyclo[13.7.1.04,12.05,10.016,21]tricosa-4(12),5,7,9-tetraene-13-carboxylate.

Molecular Properties

Compound Namemethyl (13S)-13-[(10R,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]-1,11-diazapentacyclo[13.7.1.04,12.05,10.016,21]tricosa-4(12),5,7,9-tetraene-13-carboxylate
PubChem CID6712081
Molecular FormulaC48H60N4O8
Molecular Weight821.03 g/mol
Exact Mass820.44
IUPAC Namemethyl (13S)-13-[(10R,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]-1,11-diazapentacyclo[13.7.1.04,12.05,10.016,21]tricosa-4(12),5,7,9-tetraene-13-carboxylate
SMILESCC[C@]12C=CCN3CCC4(c5cc([C@@]6(C(=O)OC)CC7CN(CCc8c6[nH]c6ccccc86)CC6CCCCC67)c(OC)cc5N(C)C4[C@](O)(C(=O)OC)C1OC(C)=O)[C@@H]32
InChIInChI=1S/C48H60N4O8/c1-7-45-18-12-20-52-22-19-46(40(45)52)34-23-35(38(57-4)24-37(34)50(3)41(46)48(56,44(55)59-6)42(45)60-28(2)53)47(43(54)58-5)25-30-27-51(26-29-13-8-9-14-31(29)30)21-17-33-32-15-10-11-16-36(32)49-39(33)47/h10-12,15-16,18,23-24,29-31,40-42,49,56H,7-9,13-14,17,19-22,25-27H2,1-6H3/t29?,30?,31?,40-,41?,42?,45+,46?,47-,48+/m0/s1
InChIKeyIMJFLFBQIFWPEO-YMMBISQFSA-N
XLogP5.27
TPSA133.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.03
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (13S)-13-[(10R,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]-1,11-diazapentacyclo[13.7.1.04,12.05,10.016,21]tricosa-4(12),5,7,9-tetraene-13-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (13S)-13-[(10R,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]-1,11-diazapentacyclo[13.7.1.04,12.05,10.016,21]tricosa-4(12),5,7,9-tetraene-13-carboxylate?
The IUPAC name of methyl (13S)-13-[(10R,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]-1,11-diazapentacyclo[13.7.1.04,12.05,10.016,21]tricosa-4(12),5,7,9-tetraene-13-carboxylate (CID 6712081) is methyl (13S)-13-[(10R,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]-1,11-diazapentacyclo[13.7.1.04,12.05,10.016,21]tricosa-4(12),5,7,9-tetraene-13-carboxylate.
What is the SMILES notation for methyl (13S)-13-[(10R,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]-1,11-diazapentacyclo[13.7.1.04,12.05,10.016,21]tricosa-4(12),5,7,9-tetraene-13-carboxylate?
The canonical SMILES for methyl (13S)-13-[(10R,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]-1,11-diazapentacyclo[13.7.1.04,12.05,10.016,21]tricosa-4(12),5,7,9-tetraene-13-carboxylate is CC[C@]12C=CCN3CCC4(c5cc([C@@]6(C(=O)OC)CC7CN(CCc8c6[nH]c6ccccc86)CC6CCCCC67)c(OC)cc5N(C)C4[C@](O)(C(=O)OC)C1OC(C)=O)[C@@H]32.
What is the InChIKey of methyl (13S)-13-[(10R,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]-1,11-diazapentacyclo[13.7.1.04,12.05,10.016,21]tricosa-4(12),5,7,9-tetraene-13-carboxylate?
The InChIKey is IMJFLFBQIFWPEO-YMMBISQFSA-N. The full InChI is InChI=1S/C48H60N4O8/c1-7-45-18-12-20-52-22-19-46(40(45)52)34-23-35(38(57-4)24-37(34)50(3)41(46)48(56,44(55)59-6)42(45)60-28(2)53)47(43(54)58-5)25-30-27-51(26-29-13-8-9-14-31(29)30)21-17-33-32-15-10-11-16-36(32)49-39(33)47/h10-12,15-16,18,23-24,29-31,40-42,49,56H,7-9,13-14,17,19-22,25-27H2,1-6H3/t29?,30?,31?,40-,41?,42?,45+,46?,47-,48+/m0/s1.
What are the key properties of methyl (13S)-13-[(10R,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]-1,11-diazapentacyclo[13.7.1.04,12.05,10.016,21]tricosa-4(12),5,7,9-tetraene-13-carboxylate?
methyl (13S)-13-[(10R,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]-1,11-diazapentacyclo[13.7.1.04,12.05,10.016,21]tricosa-4(12),5,7,9-tetraene-13-carboxylate has a molecular weight of 821.03 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (13S)-13-[(10R,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]-1,11-diazapentacyclo[13.7.1.04,12.05,10.016,21]tricosa-4(12),5,7,9-tetraene-13-carboxylate is sourced from PubChem (CID 6712081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).