ethyl (1R,2S,10R,17S,18S)-17-ethyl-12,20-dioxo-3,19-dioxa-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate

C22H23NO6 — CID 101351403

IUPACethyl (1R,2S,10R,17S,18S)-17-ethyl-12,20-dioxo-3,19-dioxa-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate
SMILESCCOC(=O)[C@]12O[C@]34N(CCC[C@]3(CC)C1=O)C(=O)C[C@]41c3ccccc3O[C@H]21
InChIInChI=1S/C22H23NO6/c1-3-19-10-7-11-23-15(24)12-20-13-8-5-6-9-14(13)28-17(20)21(16(19)25,18(26)27-4-2)29-22(19,20)23/h5-6,8-9,17H,3-4,7,10-12H2,1-2H3/t17-,19+,20+,21-,22+/m0/s1
InChIKeyLYSKXFKJCOSFFJ-KMHBYZIFSA-N
MW397.43 g/mol
LogP1.72
Rot. Bonds3

About ethyl (1R,2S,10R,17S,18S)-17-ethyl-12,20-dioxo-3,19-dioxa-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate

ethyl (1R,2S,10R,17S,18S)-17-ethyl-12,20-dioxo-3,19-dioxa-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate (PubChem CID 101351403) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is ethyl (1R,2S,10R,17S,18S)-17-ethyl-12,20-dioxo-3,19-dioxa-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,10R,17S,18S)-17-ethyl-12,20-dioxo-3,19-dioxa-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate
PubChem CID101351403
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Nameethyl (1R,2S,10R,17S,18S)-17-ethyl-12,20-dioxo-3,19-dioxa-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate
SMILESCCOC(=O)[C@]12O[C@]34N(CCC[C@]3(CC)C1=O)C(=O)C[C@]41c3ccccc3O[C@H]21
InChIInChI=1S/C22H23NO6/c1-3-19-10-7-11-23-15(24)12-20-13-8-5-6-9-14(13)28-17(20)21(16(19)25,18(26)27-4-2)29-22(19,20)23/h5-6,8-9,17H,3-4,7,10-12H2,1-2H3/t17-,19+,20+,21-,22+/m0/s1
InChIKeyLYSKXFKJCOSFFJ-KMHBYZIFSA-N
XLogP1.72
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1R,2S,10R,17S,18S)-17-ethyl-12,20-dioxo-3,19-dioxa-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate with MolForge

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Related Compounds

ethyl (1S,2R,10S,17S,18R)-3-(benzenesulfonyl)-12,20-dioxo-17-(2-phenylmethoxyethyl)-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate
CID 101399223
methyl (2S,10R,17R,18R)-3-methyl-17-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-12,20-dioxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate
CID 134867257
methyl (1S,2R,10S,17R,18R)-17-ethyl-3-methyl-20-oxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate
CID 10317757
ethyl (1S,3S,10R,11R)-10-ethyl-5,13-dioxo-12-oxa-6-azatetracyclo[8.2.1.03,11.06,11]tridecane-1-carboxylate
CID 11381252
ethyl 5-oxo-6aH-[1]benzofuro[3,2-c]isochromene-11a-carboxylate
CID 10335542
ethyl (1R,16S)-15-methyl-18-oxo-17-oxa-11-azapentacyclo[13.2.1.03,16.05,10.011,16]octadeca-5,7,9-triene-1-carboxylate
CID 10831093
ethyl 3-cyclopropyl-2-(4-fluorophenyl)-2H-1-benzofuran-3-carboxylate
CID 172816125
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CID 135067401
ethyl 1-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-8-carboxylate;hydrochloride
CID 157064125
ethyl 7-azatricyclo[4.3.0.07,9]nona-1,3,5-triene-9-carboxylate
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ethyl 4-amino-2,3-dihydrochromene-4-carboxylate
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(1S,10S,12R,19S)-12-ethyl-19-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6-triene-9,17-dione
CID 139041781

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,10R,17S,18S)-17-ethyl-12,20-dioxo-3,19-dioxa-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate?
The IUPAC name of ethyl (1R,2S,10R,17S,18S)-17-ethyl-12,20-dioxo-3,19-dioxa-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate (CID 101351403) is ethyl (1R,2S,10R,17S,18S)-17-ethyl-12,20-dioxo-3,19-dioxa-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S,10R,17S,18S)-17-ethyl-12,20-dioxo-3,19-dioxa-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate?
The canonical SMILES for ethyl (1R,2S,10R,17S,18S)-17-ethyl-12,20-dioxo-3,19-dioxa-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate is CCOC(=O)[C@]12O[C@]34N(CCC[C@]3(CC)C1=O)C(=O)C[C@]41c3ccccc3O[C@H]21.
What is the InChIKey of ethyl (1R,2S,10R,17S,18S)-17-ethyl-12,20-dioxo-3,19-dioxa-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate?
The InChIKey is LYSKXFKJCOSFFJ-KMHBYZIFSA-N. The full InChI is InChI=1S/C22H23NO6/c1-3-19-10-7-11-23-15(24)12-20-13-8-5-6-9-14(13)28-17(20)21(16(19)25,18(26)27-4-2)29-22(19,20)23/h5-6,8-9,17H,3-4,7,10-12H2,1-2H3/t17-,19+,20+,21-,22+/m0/s1.
What are the key properties of ethyl (1R,2S,10R,17S,18S)-17-ethyl-12,20-dioxo-3,19-dioxa-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate?
ethyl (1R,2S,10R,17S,18S)-17-ethyl-12,20-dioxo-3,19-dioxa-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,10R,17S,18S)-17-ethyl-12,20-dioxo-3,19-dioxa-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate is sourced from PubChem (CID 101351403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).