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;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

C56H92N2O12 — CID 161466551

IUPACtert-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;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
SMILESC[C@@H]1OCCCCCCC[C@@H](C=O)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1CC(=O)OC(C)(C)C)C3(C)C.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
InChIInChI=1S/C28H47NO6.C28H45NO6/c2*1-18-20(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;17-21,24-25H,7-16H2,1-6H3/t2*18-,19+,20-,21-,24-,25+/m00/s1
InChIKeyWCNAAQILWAWXKK-HMJDDUMGSA-N
MW985.35 g/mol
LogP8.50
Rot. Bonds6

About 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;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-formyl-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 161466551) has the molecular formula C56H92N2O12 and a molecular weight of 985.35 g/mol. Its IUPAC name is 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;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-formyl-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 CID161466551
Molecular FormulaC56H92N2O12
Molecular Weight985.35 g/mol
Exact Mass984.67
IUPAC Nametert-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;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
SMILESC[C@@H]1OCCCCCCC[C@@H](C=O)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1CC(=O)OC(C)(C)C)C3(C)C.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
InChIInChI=1S/C28H47NO6.C28H45NO6/c2*1-18-20(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;17-21,24-25H,7-16H2,1-6H3/t2*18-,19+,20-,21-,24-,25+/m00/s1
InChIKeyWCNAAQILWAWXKK-HMJDDUMGSA-N
XLogP8.50
TPSA183.12 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.35
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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;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-formyl-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?
The IUPAC name of 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;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 161466551) is 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;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-formyl-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?
The canonical SMILES for 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;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](C=O)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1CC(=O)OC(C)(C)C)C3(C)C.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-formyl-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?
The InChIKey is WCNAAQILWAWXKK-HMJDDUMGSA-N. The full InChI is InChI=1S/C28H47NO6.C28H45NO6/c2*1-18-20(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;17-21,24-25H,7-16H2,1-6H3/t2*18-,19+,20-,21-,24-,25+/m00/s1.
What are the key properties of 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;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-formyl-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 985.35 g/mol, XLogP of 8.50, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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;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 161466551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).