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

C27H45NO6 — CID 58311162

IUPACtert-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
SMILESCC(C)(C)OC(=O)C[C@H]1COCCCCCCC[C@@H](CO)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C27H45NO6/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/h18-20,23-24,29H,6-17H2,1-5H3/t18-,19+,20+,23+,24-/m1/s1
InChIKeyHBICDWLJAPYZET-SVLHQOMZSA-N
MW479.66 g/mol
LogP3.76
Rot. Bonds3

About 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

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 (PubChem CID 58311162) has the molecular formula C27H45NO6 and a molecular weight of 479.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID58311162
Molecular FormulaC27H45NO6
Molecular Weight479.66 g/mol
Exact Mass479.32
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)C[C@H]1COCCCCCCC[C@@H](CO)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C27H45NO6/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/h18-20,23-24,29H,6-17H2,1-5H3/t18-,19+,20+,23+,24-/m1/s1
InChIKeyHBICDWLJAPYZET-SVLHQOMZSA-N
XLogP3.76
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.66
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)C[C@H]1COCCCCCCC[C@@H](CO)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-(hydroxymethyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
The InChIKey is HBICDWLJAPYZET-SVLHQOMZSA-N. The full InChI is InChI=1S/C27H45NO6/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/h18-20,23-24,29H,6-17H2,1-5H3/t18-,19+,20+,23+,24-/m1/s1.
What are the key properties of tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(hydroxymethyl)-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-(hydroxymethyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate has a molecular weight of 479.66 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 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-(hydroxymethyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate is sourced from PubChem (CID 58311162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).