methyl (13S,15R,17S)-17-ethyl-13-[(1R,9R,10R,12R,19S)-10-(hydrazinecarbonyl)-10-hydroxy-5-methoxy-8,12-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate

C42H54N6O6 — CID 122696709

IUPACmethyl (13S,15R,17S)-17-ethyl-13-[(1R,9R,10R,12R,19S)-10-(hydrazinecarbonyl)-10-hydroxy-5-methoxy-8,12-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
SMILESCC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@]45CCN4CC=C[C@@](C)(C[C@]3(O)C(=O)NN)[C@H]45)C2)C1
InChIInChI=1S/C42H54N6O6/c1-6-39(51)20-25-21-41(37(50)54-5,33-27(12-16-47(22-25)24-39)26-10-7-8-11-30(26)44-33)29-18-28-31(19-32(29)53-4)46(3)35-40(28)14-17-48-15-9-13-38(2,34(40)48)23-42(35,52)36(49)45-43/h7-11,13,18-19,25,34-35,44,51-52H,6,12,14-17,20-24,43H2,1-5H3,(H,45,49)/t25-,34-,35+,38-,39-,40+,41-,42+/m0/s1
InChIKeyGDMQRXKLTSVZKZ-GGAOMZCYSA-N
MW738.93 g/mol
LogP2.88
Rot. Bonds5

About methyl (13S,15R,17S)-17-ethyl-13-[(1R,9R,10R,12R,19S)-10-(hydrazinecarbonyl)-10-hydroxy-5-methoxy-8,12-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate

methyl (13S,15R,17S)-17-ethyl-13-[(1R,9R,10R,12R,19S)-10-(hydrazinecarbonyl)-10-hydroxy-5-methoxy-8,12-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate (PubChem CID 122696709) has the molecular formula C42H54N6O6 and a molecular weight of 738.93 g/mol. Its IUPAC name is methyl (13S,15R,17S)-17-ethyl-13-[(1R,9R,10R,12R,19S)-10-(hydrazinecarbonyl)-10-hydroxy-5-methoxy-8,12-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate.

Molecular Properties

Compound Namemethyl (13S,15R,17S)-17-ethyl-13-[(1R,9R,10R,12R,19S)-10-(hydrazinecarbonyl)-10-hydroxy-5-methoxy-8,12-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
PubChem CID122696709
Molecular FormulaC42H54N6O6
Molecular Weight738.93 g/mol
Exact Mass738.41
IUPAC Namemethyl (13S,15R,17S)-17-ethyl-13-[(1R,9R,10R,12R,19S)-10-(hydrazinecarbonyl)-10-hydroxy-5-methoxy-8,12-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
SMILESCC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@]45CCN4CC=C[C@@](C)(C[C@]3(O)C(=O)NN)[C@H]45)C2)C1
InChIInChI=1S/C42H54N6O6/c1-6-39(51)20-25-21-41(37(50)54-5,33-27(12-16-47(22-25)24-39)26-10-7-8-11-30(26)44-33)29-18-28-31(19-32(29)53-4)46(3)35-40(28)14-17-48-15-9-13-38(2,34(40)48)23-42(35,52)36(49)45-43/h7-11,13,18-19,25,34-35,44,51-52H,6,12,14-17,20-24,43H2,1-5H3,(H,45,49)/t25-,34-,35+,38-,39-,40+,41-,42+/m0/s1
InChIKeyGDMQRXKLTSVZKZ-GGAOMZCYSA-N
XLogP2.88
TPSA156.62 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.93
LogP ≤ 52.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (13S,15R,17S)-17-ethyl-13-[(1R,9R,10R,12R,19S)-10-(hydrazinecarbonyl)-10-hydroxy-5-methoxy-8,12-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate with MolForge

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Related Compounds

methyl (13S,17S)-17-ethyl-13-[(11R,12R,19R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
CID 91615621
methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8,10-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
CID 146165496
methyl (10S,11R,12R)-12-ethyl-4-(17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl)-10,11-dihydroxy-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 134185362
methyl (1R,9R,10R,11R,12S,19S)-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8,11-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
CID 59835256
methyl (1S,9S,10R,11S,12S,19S)-12-ethyl-4-[(13S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-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 10485325
methyl (1R,9S,10R,11R,12R,19S)-11-acetyloxy-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-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 125038937
methyl (1R,9R,10S,11S,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-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 71520319
methyl (13S,15S,17S)-13-[(1R,10S,11R,12R)-10-carbamoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
CID 153494104
(1S,9R,10R,11R,12S,19S)-12-ethyl-4-[(13S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylic acid
CID 118599767
methyl (9R,10S,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-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 129010343
methyl (1R,9R,10R,12S,20S)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.7.1.01,9.02,7.016,20]icosa-2,4,6-triene-10-carboxylate
CID 71577833
acetic acid;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-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 70621862

Frequently Asked Questions

What is the IUPAC name of methyl (13S,15R,17S)-17-ethyl-13-[(1R,9R,10R,12R,19S)-10-(hydrazinecarbonyl)-10-hydroxy-5-methoxy-8,12-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?
The IUPAC name of methyl (13S,15R,17S)-17-ethyl-13-[(1R,9R,10R,12R,19S)-10-(hydrazinecarbonyl)-10-hydroxy-5-methoxy-8,12-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate (CID 122696709) is methyl (13S,15R,17S)-17-ethyl-13-[(1R,9R,10R,12R,19S)-10-(hydrazinecarbonyl)-10-hydroxy-5-methoxy-8,12-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate.
What is the SMILES notation for methyl (13S,15R,17S)-17-ethyl-13-[(1R,9R,10R,12R,19S)-10-(hydrazinecarbonyl)-10-hydroxy-5-methoxy-8,12-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?
The canonical SMILES for methyl (13S,15R,17S)-17-ethyl-13-[(1R,9R,10R,12R,19S)-10-(hydrazinecarbonyl)-10-hydroxy-5-methoxy-8,12-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate is CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@]45CCN4CC=C[C@@](C)(C[C@]3(O)C(=O)NN)[C@H]45)C2)C1.
What is the InChIKey of methyl (13S,15R,17S)-17-ethyl-13-[(1R,9R,10R,12R,19S)-10-(hydrazinecarbonyl)-10-hydroxy-5-methoxy-8,12-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?
The InChIKey is GDMQRXKLTSVZKZ-GGAOMZCYSA-N. The full InChI is InChI=1S/C42H54N6O6/c1-6-39(51)20-25-21-41(37(50)54-5,33-27(12-16-47(22-25)24-39)26-10-7-8-11-30(26)44-33)29-18-28-31(19-32(29)53-4)46(3)35-40(28)14-17-48-15-9-13-38(2,34(40)48)23-42(35,52)36(49)45-43/h7-11,13,18-19,25,34-35,44,51-52H,6,12,14-17,20-24,43H2,1-5H3,(H,45,49)/t25-,34-,35+,38-,39-,40+,41-,42+/m0/s1.
What are the key properties of methyl (13S,15R,17S)-17-ethyl-13-[(1R,9R,10R,12R,19S)-10-(hydrazinecarbonyl)-10-hydroxy-5-methoxy-8,12-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?
methyl (13S,15R,17S)-17-ethyl-13-[(1R,9R,10R,12R,19S)-10-(hydrazinecarbonyl)-10-hydroxy-5-methoxy-8,12-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate has a molecular weight of 738.93 g/mol, XLogP of 2.88, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (13S,15R,17S)-17-ethyl-13-[(1R,9R,10R,12R,19S)-10-(hydrazinecarbonyl)-10-hydroxy-5-methoxy-8,12-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate is sourced from PubChem (CID 122696709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).