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

C27H43NO6 — CID 58311070

IUPACtert-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
SMILESCC(C)(C)OC(=O)C[C@H]1COCCCCCCC[C@@H](C=O)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C27H43NO6/c1-26(2,3)34-22(31)14-19-17-33-12-10-8-6-7-9-11-18(16-29)13-21(30)24-23-20(27(23,4)5)15-28(24)25(19)32/h16,18-20,23-24H,6-15,17H2,1-5H3/t18-,19+,20+,23+,24-/m1/s1
InChIKeyBPVQOTAAGFCZEE-SVLHQOMZSA-N
MW477.64 g/mol
LogP3.96
Rot. Bonds3

About 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

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 (PubChem CID 58311070) has the molecular formula C27H43NO6 and a molecular weight of 477.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID58311070
Molecular FormulaC27H43NO6
Molecular Weight477.64 g/mol
Exact Mass477.31
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)C[C@H]1COCCCCCCC[C@@H](C=O)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C27H43NO6/c1-26(2,3)34-22(31)14-19-17-33-12-10-8-6-7-9-11-18(16-29)13-21(30)24-23-20(27(23,4)5)15-28(24)25(19)32/h16,18-20,23-24H,6-15,17H2,1-5H3/t18-,19+,20+,23+,24-/m1/s1
InChIKeyBPVQOTAAGFCZEE-SVLHQOMZSA-N
XLogP3.96
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.64
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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,4S,13R,16S,17R,19S)-4,18,18-trimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311176
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
tert-butyl 2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxopentanoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311227
tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311236
tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311244

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)C[C@H]1COCCCCCCC[C@@H](C=O)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C.
What is the InChIKey of 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?
The InChIKey is BPVQOTAAGFCZEE-SVLHQOMZSA-N. The full InChI is InChI=1S/C27H43NO6/c1-26(2,3)34-22(31)14-19-17-33-12-10-8-6-7-9-11-18(16-29)13-21(30)24-23-20(27(23,4)5)15-28(24)25(19)32/h16,18-20,23-24H,6-15,17H2,1-5H3/t18-,19+,20+,23+,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 477.64 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58311070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).