tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(1-acetyloxy-2-oxohex-5-enyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate

C34H53NO8 — CID 58311251

IUPACtert-butyl 2-[(3S,13R,16S,17R,19S)-13-(1-acetyloxy-2-oxohex-5-enyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
SMILESC=CCCC(=O)C(OC(C)=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/C34H53NO8/c1-8-9-16-26(37)31(42-22(2)36)23-15-13-11-10-12-14-17-41-21-24(19-28(39)43-33(3,4)5)32(40)35-20-25-29(34(25,6)7)30(35)27(38)18-23/h8,23-25,29-31H,1,9-21H2,2-7H3/t23-,24+,25+,29+,30-,31?/m1/s1
InChIKeyJGYVWKMFRXUWTI-IQXIZNNBSA-N
MW603.80 g/mol
LogP5.23
Rot. Bonds8

About tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(1-acetyloxy-2-oxohex-5-enyl)-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-(1-acetyloxy-2-oxohex-5-enyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate (PubChem CID 58311251) has the molecular formula C34H53NO8 and a molecular weight of 603.80 g/mol. Its IUPAC name is tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(1-acetyloxy-2-oxohex-5-enyl)-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-(1-acetyloxy-2-oxohex-5-enyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
PubChem CID58311251
Molecular FormulaC34H53NO8
Molecular Weight603.80 g/mol
Exact Mass603.38
IUPAC Nametert-butyl 2-[(3S,13R,16S,17R,19S)-13-(1-acetyloxy-2-oxohex-5-enyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
SMILESC=CCCC(=O)C(OC(C)=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/C34H53NO8/c1-8-9-16-26(37)31(42-22(2)36)23-15-13-11-10-12-14-17-41-21-24(19-28(39)43-33(3,4)5)32(40)35-20-25-29(34(25,6)7)30(35)27(38)18-23/h8,23-25,29-31H,1,9-21H2,2-7H3/t23-,24+,25+,29+,30-,31?/m1/s1
InChIKeyJGYVWKMFRXUWTI-IQXIZNNBSA-N
XLogP5.23
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.80
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(1-acetyloxy-2-oxohex-5-enyl)-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-(1-acetyloxy-2-oxohex-5-enyl)-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-(1-acetyloxy-2-oxohex-5-enyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate (CID 58311251) is tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(1-acetyloxy-2-oxohex-5-enyl)-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-(1-acetyloxy-2-oxohex-5-enyl)-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-(1-acetyloxy-2-oxohex-5-enyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate is C=CCCC(=O)C(OC(C)=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 tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(1-acetyloxy-2-oxohex-5-enyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
The InChIKey is JGYVWKMFRXUWTI-IQXIZNNBSA-N. The full InChI is InChI=1S/C34H53NO8/c1-8-9-16-26(37)31(42-22(2)36)23-15-13-11-10-12-14-17-41-21-24(19-28(39)43-33(3,4)5)32(40)35-20-25-29(34(25,6)7)30(35)27(38)18-23/h8,23-25,29-31H,1,9-21H2,2-7H3/t23-,24+,25+,29+,30-,31?/m1/s1.
What are the key properties of tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(1-acetyloxy-2-oxohex-5-enyl)-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-(1-acetyloxy-2-oxohex-5-enyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate has a molecular weight of 603.80 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(1-acetyloxy-2-oxohex-5-enyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate is sourced from PubChem (CID 58311251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).