methyl (1S,11R,15R,17S,18S)-17-ethyl-11-hydroxy-6-methoxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

C22H26N2O5 — CID 163105919

IUPACmethyl (1S,11R,15R,17S,18S)-17-ethyl-11-hydroxy-6-methoxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
SMILESCC[C@H]1C[C@@H]2C[C@@]3(C(=O)OC)c4[nH]c5cc(OC)ccc5c4[C@@H](O)CN(C2=O)[C@@H]13
InChIInChI=1S/C22H26N2O5/c1-4-11-7-12-9-22(21(27)29-3)18-17(16(25)10-24(19(11)22)20(12)26)14-6-5-13(28-2)8-15(14)23-18/h5-6,8,11-12,16,19,23,25H,4,7,9-10H2,1-3H3/t11-,12+,16-,19-,22+/m0/s1
InChIKeySALCHJKMWLNFPY-SFJXGJRUSA-N
MW398.46 g/mol
LogP2.28
Rot. Bonds3

About methyl (1S,11R,15R,17S,18S)-17-ethyl-11-hydroxy-6-methoxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

methyl (1S,11R,15R,17S,18S)-17-ethyl-11-hydroxy-6-methoxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate (PubChem CID 163105919) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl (1S,11R,15R,17S,18S)-17-ethyl-11-hydroxy-6-methoxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,11R,15R,17S,18S)-17-ethyl-11-hydroxy-6-methoxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
PubChem CID163105919
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namemethyl (1S,11R,15R,17S,18S)-17-ethyl-11-hydroxy-6-methoxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
SMILESCC[C@H]1C[C@@H]2C[C@@]3(C(=O)OC)c4[nH]c5cc(OC)ccc5c4[C@@H](O)CN(C2=O)[C@@H]13
InChIInChI=1S/C22H26N2O5/c1-4-11-7-12-9-22(21(27)29-3)18-17(16(25)10-24(19(11)22)20(12)26)14-6-5-13(28-2)8-15(14)23-18/h5-6,8,11-12,16,19,23,25H,4,7,9-10H2,1-3H3/t11-,12+,16-,19-,22+/m0/s1
InChIKeySALCHJKMWLNFPY-SFJXGJRUSA-N
XLogP2.28
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (1S,11R,15R,17S,18S)-17-ethyl-11-hydroxy-6-methoxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate with MolForge

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Related Compounds

methyl (1S,15R,17S,18S)-17-ethyl-11-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 102239681
methyl (1R,15S,17R,18R)-17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 172866502
methyl (1S,15S,17S,18R)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 51381069
methyl (15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 118351504
methyl 17-ethyl-14-hydroxy-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 75048817
methyl (1S)-17-ethyl-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 166865075
methyl (1S,15R,17S,18S)-17-ethyl-11-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 163067417
methyl (18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 146165054
(17-ethyl-8-methoxy-5,14-diazapentacyclo[12.4.1.03,16.04,12.06,11]nonadeca-4(12),6(11),7,9-tetraen-3-yl) acetate
CID 162877631
methyl 17-ethyl-7-methoxy-3-propan-2-yl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 123231492
methyl (15S)-17-(2-dodecanoyloxyethyl)-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 118351502
methyl (1S,15R,17S,18S)-8-[(3,4-dimethoxyphenyl)methyl]-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 131884175

Frequently Asked Questions

What is the IUPAC name of methyl (1S,11R,15R,17S,18S)-17-ethyl-11-hydroxy-6-methoxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?
The IUPAC name of methyl (1S,11R,15R,17S,18S)-17-ethyl-11-hydroxy-6-methoxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate (CID 163105919) is methyl (1S,11R,15R,17S,18S)-17-ethyl-11-hydroxy-6-methoxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate.
What is the SMILES notation for methyl (1S,11R,15R,17S,18S)-17-ethyl-11-hydroxy-6-methoxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?
The canonical SMILES for methyl (1S,11R,15R,17S,18S)-17-ethyl-11-hydroxy-6-methoxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate is CC[C@H]1C[C@@H]2C[C@@]3(C(=O)OC)c4[nH]c5cc(OC)ccc5c4[C@@H](O)CN(C2=O)[C@@H]13.
What is the InChIKey of methyl (1S,11R,15R,17S,18S)-17-ethyl-11-hydroxy-6-methoxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?
The InChIKey is SALCHJKMWLNFPY-SFJXGJRUSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-4-11-7-12-9-22(21(27)29-3)18-17(16(25)10-24(19(11)22)20(12)26)14-6-5-13(28-2)8-15(14)23-18/h5-6,8,11-12,16,19,23,25H,4,7,9-10H2,1-3H3/t11-,12+,16-,19-,22+/m0/s1.
What are the key properties of methyl (1S,11R,15R,17S,18S)-17-ethyl-11-hydroxy-6-methoxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?
methyl (1S,11R,15R,17S,18S)-17-ethyl-11-hydroxy-6-methoxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,11R,15R,17S,18S)-17-ethyl-11-hydroxy-6-methoxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate is sourced from PubChem (CID 163105919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).