tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(hydroxymethyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate

C28H47NO6 — CID 58311468

IUPACtert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(hydroxymethyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
SMILESC[C@@H]1OCCCCCCC[C@@H](CO)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1CC(=O)OC(C)(C)C)C3(C)C
InChIInChI=1S/C28H47NO6/c1-18-20(15-23(32)35-27(2,3)4)26(33)29-16-21-24(28(21,5)6)25(29)22(31)14-19(17-30)12-10-8-7-9-11-13-34-18/h18-21,24-25,30H,7-17H2,1-6H3/t18-,19+,20-,21-,24-,25+/m0/s1
InChIKeyMHFKVUQQKSZUBY-GGYSQDOYSA-N
MW493.69 g/mol
LogP4.14
Rot. Bonds3

About tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(hydroxymethyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate

tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(hydroxymethyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate (PubChem CID 58311468) has the molecular formula C28H47NO6 and a molecular weight of 493.69 g/mol. Its IUPAC name is tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(hydroxymethyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(hydroxymethyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
PubChem CID58311468
Molecular FormulaC28H47NO6
Molecular Weight493.69 g/mol
Exact Mass493.34
IUPAC Nametert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(hydroxymethyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
SMILESC[C@@H]1OCCCCCCC[C@@H](CO)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1CC(=O)OC(C)(C)C)C3(C)C
InChIInChI=1S/C28H47NO6/c1-18-20(15-23(32)35-27(2,3)4)26(33)29-16-21-24(28(21,5)6)25(29)22(31)14-19(17-30)12-10-8-7-9-11-13-34-18/h18-21,24-25,30H,7-17H2,1-6H3/t18-,19+,20-,21-,24-,25+/m0/s1
InChIKeyMHFKVUQQKSZUBY-GGYSQDOYSA-N
XLogP4.14
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.69
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(hydroxymethyl)-4,18,18-trimethyl-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,4S,13R,16S,17R,19S)-13-(hydroxymethyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(hydroxymethyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate (CID 58311468) is tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(hydroxymethyl)-4,18,18-trimethyl-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,4S,13R,16S,17R,19S)-13-(hydroxymethyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(hydroxymethyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate is C[C@@H]1OCCCCCCC[C@@H](CO)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1CC(=O)OC(C)(C)C)C3(C)C.
What is the InChIKey of tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(hydroxymethyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
The InChIKey is MHFKVUQQKSZUBY-GGYSQDOYSA-N. The full InChI is InChI=1S/C28H47NO6/c1-18-20(15-23(32)35-27(2,3)4)26(33)29-16-21-24(28(21,5)6)25(29)22(31)14-19(17-30)12-10-8-7-9-11-13-34-18/h18-21,24-25,30H,7-17H2,1-6H3/t18-,19+,20-,21-,24-,25+/m0/s1.
What are the key properties of tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(hydroxymethyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(hydroxymethyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate has a molecular weight of 493.69 g/mol, XLogP of 4.14, 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,4S,13R,16S,17R,19S)-13-(hydroxymethyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate is sourced from PubChem (CID 58311468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).