methyl (1R,9R,10R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-11-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

C23H28N2O5 — CID 135028118

IUPACmethyl (1R,9R,10R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-11-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
SMILESCC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@](O)(C(=O)OC)C1=O)[C@@H]32
InChIInChI=1S/C23H28N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-18,28H,5,10-12H2,1-4H3/t17-,18+,21+,22+,23+/m0/s1
InChIKeyGIPSEMOJFBRVDM-DYGHIYBASA-N
MW412.49 g/mol
LogP1.28
Rot. Bonds3

About methyl (1R,9R,10R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-11-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

methyl (1R,9R,10R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-11-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate (PubChem CID 135028118) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is methyl (1R,9R,10R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-11-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9R,10R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-11-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
PubChem CID135028118
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Namemethyl (1R,9R,10R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-11-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
SMILESCC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@](O)(C(=O)OC)C1=O)[C@@H]32
InChIInChI=1S/C23H28N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-18,28H,5,10-12H2,1-4H3/t17-,18+,21+,22+,23+/m0/s1
InChIKeyGIPSEMOJFBRVDM-DYGHIYBASA-N
XLogP1.28
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,9R,10R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-11-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate with MolForge

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Related Compounds

methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;hydrochloride
CID 20831630
methyl (1R,10S,12R)-11-acetyloxy-10-amino-12-ethyl-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
CID 143061123
[(9R,11R,12R,19R)-12-ethyl-10-(ethylcarbamoyl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate
CID 70928586
methyl (1S,9S,10R,11R,12R,19S)-11-acetyloxy-12-butyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
CID 124723333
12-ethyl-10-hydroxy-10-(hydroxymethyl)-5-methoxy-8,9-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-one
CID 123475279
[(1R,9R,10R,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(propoxymethyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate
CID 25135803
[(1R,9R,10S,11R,12R)-10-[(cyclopropanecarbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate
CID 59315643
[(1R,9R,10R,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-10-yl]methyl cyclopropanecarboxylate
CID 25135697
[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-10-[[(4-methoxyphenyl)methoxycarbonylamino]methyl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate
CID 59315694
[(1R,9R,10R,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-10-yl]methyl 4-chlorobenzoate
CID 59315749
[5-[[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl]oxy]-5-oxopentyl]-tris(4-fluorophenyl)phosphanium bromide
CID 172994561
[(1R,9R,10S,11R,19R)-10-[(1,3-benzodioxole-5-carbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate
CID 143728568

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,10R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-11-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?
The IUPAC name of methyl (1R,9R,10R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-11-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate (CID 135028118) is methyl (1R,9R,10R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-11-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1R,9R,10R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-11-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?
The canonical SMILES for methyl (1R,9R,10R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-11-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate is CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@](O)(C(=O)OC)C1=O)[C@@H]32.
What is the InChIKey of methyl (1R,9R,10R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-11-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?
The InChIKey is GIPSEMOJFBRVDM-DYGHIYBASA-N. The full InChI is InChI=1S/C23H28N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-18,28H,5,10-12H2,1-4H3/t17-,18+,21+,22+,23+/m0/s1.
What are the key properties of methyl (1R,9R,10R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-11-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?
methyl (1R,9R,10R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-11-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R,10R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-11-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate is sourced from PubChem (CID 135028118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).