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

C43H56N6O7 — CID 91615621

IUPACmethyl (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
SMILESCC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)NN)[C@H](O)[C@]5(CC)C=CCN6CCC43[C@@H]65)C2)C1
InChIInChI=1S/C43H56N6O7/c1-6-39(53)21-25-22-42(38(52)56-5,33-27(13-17-48(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)55-4)47(3)35-41(28)15-18-49-16-10-14-40(7-2,34(41)49)36(50)43(35,54)37(51)46-44/h8-12,14,19-20,25,34-36,45,50,53-54H,6-7,13,15-18,21-24,44H2,1-5H3,(H,46,51)/t25?,34-,35?,36+,39-,40+,41?,42-,43?/m0/s1
InChIKeyPPRGGNQLPSVURC-QZDNGCFMSA-N
MW768.96 g/mol
LogP2.24
Rot. Bonds6

About 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

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 (PubChem CID 91615621) has the molecular formula C43H56N6O7 and a molecular weight of 768.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID91615621
Molecular FormulaC43H56N6O7
Molecular Weight768.96 g/mol
Exact Mass768.42
IUPAC Namemethyl (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
SMILESCC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)NN)[C@H](O)[C@]5(CC)C=CCN6CCC43[C@@H]65)C2)C1
InChIInChI=1S/C43H56N6O7/c1-6-39(53)21-25-22-42(38(52)56-5,33-27(13-17-48(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)55-4)47(3)35-41(28)15-18-49-16-10-14-40(7-2,34(41)49)36(50)43(35,54)37(51)46-44/h8-12,14,19-20,25,34-36,45,50,53-54H,6-7,13,15-18,21-24,44H2,1-5H3,(H,46,51)/t25?,34-,35?,36+,39-,40+,41?,42-,43?/m0/s1
InChIKeyPPRGGNQLPSVURC-QZDNGCFMSA-N
XLogP2.24
TPSA176.85 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.96
LogP ≤ 52.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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,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 with MolForge

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Related Compounds

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 (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 (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,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)-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)-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,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,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-10-(2-hydroxyethylcarbamoyl)-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;sulfuric acid
CID 90668752
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-ynylcarbamoyl)-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;sulfuric acid
CID 90668736
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,17S)-17-ethyl-13-[(9R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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 90724245
methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(3,4-dihydroxyphenyl)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 90668788

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)NN)[C@H](O)[C@]5(CC)C=CCN6CCC43[C@@H]65)C2)C1.
What is the InChIKey of 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?
The InChIKey is PPRGGNQLPSVURC-QZDNGCFMSA-N. The full InChI is InChI=1S/C43H56N6O7/c1-6-39(53)21-25-22-42(38(52)56-5,33-27(13-17-48(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)55-4)47(3)35-41(28)15-18-49-16-10-14-40(7-2,34(41)49)36(50)43(35,54)37(51)46-44/h8-12,14,19-20,25,34-36,45,50,53-54H,6-7,13,15-18,21-24,44H2,1-5H3,(H,46,51)/t25?,34-,35?,36+,39-,40+,41?,42-,43?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 768.96 g/mol, XLogP of 2.24, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91615621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).