methyl (3S,13R,16S,17R,19S)-18,18-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate

C28H45NO7 — CID 58311114

IUPACmethyl (3S,13R,16S,17R,19S)-18,18-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate
SMILESCOC(=O)[C@@H]1CCCCCCCOC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C28H45NO7/c1-27(2,3)36-22(31)15-19-17-35-13-11-9-7-8-10-12-18(26(33)34-6)14-21(30)24-23-20(28(23,4)5)16-29(24)25(19)32/h18-20,23-24H,7-17H2,1-6H3/t18-,19+,20+,23+,24-/m1/s1
InChIKeyDHLFQCXAGGYUIF-SVLHQOMZSA-N
MW507.67 g/mol
LogP3.94
Rot. Bonds3

About methyl (3S,13R,16S,17R,19S)-18,18-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate

methyl (3S,13R,16S,17R,19S)-18,18-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate (PubChem CID 58311114) has the molecular formula C28H45NO7 and a molecular weight of 507.67 g/mol. Its IUPAC name is methyl (3S,13R,16S,17R,19S)-18,18-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate.

Molecular Properties

Compound Namemethyl (3S,13R,16S,17R,19S)-18,18-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate
PubChem CID58311114
Molecular FormulaC28H45NO7
Molecular Weight507.67 g/mol
Exact Mass507.32
IUPAC Namemethyl (3S,13R,16S,17R,19S)-18,18-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate
SMILESCOC(=O)[C@@H]1CCCCCCCOC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C28H45NO7/c1-27(2,3)36-22(31)15-19-17-35-13-11-9-7-8-10-12-18(26(33)34-6)14-21(30)24-23-20(28(23,4)5)16-29(24)25(19)32/h18-20,23-24H,7-17H2,1-6H3/t18-,19+,20+,23+,24-/m1/s1
InChIKeyDHLFQCXAGGYUIF-SVLHQOMZSA-N
XLogP3.94
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.67
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (3S,13R,16S,17R,19S)-18,18-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate
CID 155734302
tert-butyl (3S)-3-[(heptylamino)methyl]-4-[(1R,2S,5S)-2-[(3R)-4-methoxy-3-methyl-4-oxobutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate
CID 58311001
tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(1-acetyloxy-3-cyclopropyl-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311047
tert-butyl 2-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311059
tert-butyl 2-[(3S,13R,16S,17R,19S)-13-formyl-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311070
ethyl (3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate
CID 58311080
tert-butyl 2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311094
tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-2,15-dioxo-13-(2-oxohexanoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311103
tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-6-cyclopropyl-4-hydroxy-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate
CID 58311110
methyl (3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate
CID 58311124
tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(hydroxymethyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311162
tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311224

Frequently Asked Questions

What is the IUPAC name of methyl (3S,13R,16S,17R,19S)-18,18-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate?
The IUPAC name of methyl (3S,13R,16S,17R,19S)-18,18-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate (CID 58311114) is methyl (3S,13R,16S,17R,19S)-18,18-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate.
What is the SMILES notation for methyl (3S,13R,16S,17R,19S)-18,18-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate?
The canonical SMILES for methyl (3S,13R,16S,17R,19S)-18,18-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate is COC(=O)[C@@H]1CCCCCCCOC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.
What is the InChIKey of methyl (3S,13R,16S,17R,19S)-18,18-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate?
The InChIKey is DHLFQCXAGGYUIF-SVLHQOMZSA-N. The full InChI is InChI=1S/C28H45NO7/c1-27(2,3)36-22(31)15-19-17-35-13-11-9-7-8-10-12-18(26(33)34-6)14-21(30)24-23-20(28(23,4)5)16-29(24)25(19)32/h18-20,23-24H,7-17H2,1-6H3/t18-,19+,20+,23+,24-/m1/s1.
What are the key properties of methyl (3S,13R,16S,17R,19S)-18,18-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate?
methyl (3S,13R,16S,17R,19S)-18,18-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate has a molecular weight of 507.67 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,13R,16S,17R,19S)-18,18-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate is sourced from PubChem (CID 58311114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).