methyl (13S,15S)-13-[(1R,9R,10S,11R,12R,20R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6,14-tetraen-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate

C42H54N6O6 — CID 101254857

IUPACmethyl (13S,15S)-13-[(1R,9R,10S,11R,12R,20R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6,14-tetraen-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
SMILESCC[C@]12CC=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7CCCN(CCc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)NN)[C@@H]1O)[C@@H]32
InChIInChI=1S/C42H54N6O6/c1-5-39-15-8-9-18-48-20-16-40(34(39)48)28-21-29(32(53-3)22-31(28)46(2)35(40)42(52,36(39)49)37(50)45-43)41(38(51)54-4)23-25-11-10-17-47(24-25)19-14-27-26-12-6-7-13-30(26)44-33(27)41/h6-9,12-13,21-22,25,34-36,44,49,52H,5,10-11,14-20,23-24,43H2,1-4H3,(H,45,50)/t25-,34-,35+,36+,39+,40+,41-,42-/m0/s1
InChIKeyYRZZGXKERQTTCQ-BEYXLMRNSA-N
MW738.93 g/mol
LogP2.88
Rot. Bonds5

About methyl (13S,15S)-13-[(1R,9R,10S,11R,12R,20R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6,14-tetraen-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate

methyl (13S,15S)-13-[(1R,9R,10S,11R,12R,20R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6,14-tetraen-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate (PubChem CID 101254857) has the molecular formula C42H54N6O6 and a molecular weight of 738.93 g/mol. Its IUPAC name is methyl (13S,15S)-13-[(1R,9R,10S,11R,12R,20R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6,14-tetraen-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate.

Molecular Properties

Compound Namemethyl (13S,15S)-13-[(1R,9R,10S,11R,12R,20R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6,14-tetraen-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
PubChem CID101254857
Molecular FormulaC42H54N6O6
Molecular Weight738.93 g/mol
Exact Mass738.41
IUPAC Namemethyl (13S,15S)-13-[(1R,9R,10S,11R,12R,20R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6,14-tetraen-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
SMILESCC[C@]12CC=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7CCCN(CCc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)NN)[C@@H]1O)[C@@H]32
InChIInChI=1S/C42H54N6O6/c1-5-39-15-8-9-18-48-20-16-40(34(39)48)28-21-29(32(53-3)22-31(28)46(2)35(40)42(52,36(39)49)37(50)45-43)41(38(51)54-4)23-25-11-10-17-47(24-25)19-14-27-26-12-6-7-13-30(26)44-33(27)41/h6-9,12-13,21-22,25,34-36,44,49,52H,5,10-11,14-20,23-24,43H2,1-4H3,(H,45,50)/t25-,34-,35+,36+,39+,40+,41-,42-/m0/s1
InChIKeyYRZZGXKERQTTCQ-BEYXLMRNSA-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,15S)-13-[(1R,9R,10S,11R,12R,20R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6,14-tetraen-4-yl]-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,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
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 (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 (12S,14S,16R)-16-(1,1-difluoroethyl)-12-[(1R,9R,10S,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]-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-12-carboxylate
CID 118892357
methyl (13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(prop-2-enylcarbamoyl)-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 90668735
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
methyl (13S)-17-ethyl-13-[(10S,11R,12R)-12-ethyl-10,11-dihydroxy-10-[[(2S)-2-hydroxypropyl]carbamoyl]-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 130456477
methyl (13S,17S)-17-ethyl-13-[(9R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(methylcarbamoyl)-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;2,2,2-trifluoroacetic acid
CID 90698994
methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]-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 90668778
methyl (13S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[(tert-butylamino)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 122644717
methyl (13S,15S,17R)-13-[(1R,9R,10R,11R,12R,19R)-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-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
CID 59157838

Frequently Asked Questions

What is the IUPAC name of methyl (13S,15S)-13-[(1R,9R,10S,11R,12R,20R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6,14-tetraen-4-yl]-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,15S)-13-[(1R,9R,10S,11R,12R,20R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6,14-tetraen-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate (CID 101254857) is methyl (13S,15S)-13-[(1R,9R,10S,11R,12R,20R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6,14-tetraen-4-yl]-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,15S)-13-[(1R,9R,10S,11R,12R,20R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6,14-tetraen-4-yl]-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,15S)-13-[(1R,9R,10S,11R,12R,20R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6,14-tetraen-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate is CC[C@]12CC=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7CCCN(CCc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)NN)[C@@H]1O)[C@@H]32.
What is the InChIKey of methyl (13S,15S)-13-[(1R,9R,10S,11R,12R,20R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6,14-tetraen-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?
The InChIKey is YRZZGXKERQTTCQ-BEYXLMRNSA-N. The full InChI is InChI=1S/C42H54N6O6/c1-5-39-15-8-9-18-48-20-16-40(34(39)48)28-21-29(32(53-3)22-31(28)46(2)35(40)42(52,36(39)49)37(50)45-43)41(38(51)54-4)23-25-11-10-17-47(24-25)19-14-27-26-12-6-7-13-30(26)44-33(27)41/h6-9,12-13,21-22,25,34-36,44,49,52H,5,10-11,14-20,23-24,43H2,1-4H3,(H,45,50)/t25-,34-,35+,36+,39+,40+,41-,42-/m0/s1.
What are the key properties of methyl (13S,15S)-13-[(1R,9R,10S,11R,12R,20R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6,14-tetraen-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?
methyl (13S,15S)-13-[(1R,9R,10S,11R,12R,20R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6,14-tetraen-4-yl]-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,15S)-13-[(1R,9R,10S,11R,12R,20R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6,14-tetraen-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate is sourced from PubChem (CID 101254857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).