[2-oxo-1-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosan-14-yl]hex-5-enyl] acetate

C29H44N2O7 — CID 58311212

IUPAC[2-oxo-1-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosan-14-yl]hex-5-enyl] acetate
SMILESC=CCCC(=O)C(OC(C)=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C29H44N2O7/c1-6-7-13-22(33)26(38-19(3)32)20-12-8-9-14-30-28(36)37-15-10-11-18(2)27(35)31-17-21-24(29(21,4)5)25(31)23(34)16-20/h6,18,20-21,24-26H,1,7-17H2,2-5H3,(H,30,36)/t18-,20+,21-,24-,25+,26?/m0/s1
InChIKeyBAXCVBUNQVFRDX-SXYXMCGISA-N
MW532.68 g/mol
LogP3.84
Rot. Bonds6

About [2-oxo-1-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosan-14-yl]hex-5-enyl] acetate

[2-oxo-1-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosan-14-yl]hex-5-enyl] acetate (PubChem CID 58311212) has the molecular formula C29H44N2O7 and a molecular weight of 532.68 g/mol. Its IUPAC name is [2-oxo-1-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosan-14-yl]hex-5-enyl] acetate.

Molecular Properties

Compound Name[2-oxo-1-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosan-14-yl]hex-5-enyl] acetate
PubChem CID58311212
Molecular FormulaC29H44N2O7
Molecular Weight532.68 g/mol
Exact Mass532.31
IUPAC Name[2-oxo-1-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosan-14-yl]hex-5-enyl] acetate
SMILESC=CCCC(=O)C(OC(C)=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C29H44N2O7/c1-6-7-13-22(33)26(38-19(3)32)20-12-8-9-14-30-28(36)37-15-10-11-18(2)27(35)31-17-21-24(29(21,4)5)25(31)23(34)16-20/h6,18,20-21,24-26H,1,7-17H2,2-5H3,(H,30,36)/t18-,20+,21-,24-,25+,26?/m0/s1
InChIKeyBAXCVBUNQVFRDX-SXYXMCGISA-N
XLogP3.84
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.68
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-oxo-1-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosan-14-yl]hex-5-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-1-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosan-14-yl]hex-5-enyl] acetate?
The IUPAC name of [2-oxo-1-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosan-14-yl]hex-5-enyl] acetate (CID 58311212) is [2-oxo-1-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosan-14-yl]hex-5-enyl] acetate.
What is the SMILES notation for [2-oxo-1-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosan-14-yl]hex-5-enyl] acetate?
The canonical SMILES for [2-oxo-1-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosan-14-yl]hex-5-enyl] acetate is C=CCCC(=O)C(OC(C)=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.
What is the InChIKey of [2-oxo-1-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosan-14-yl]hex-5-enyl] acetate?
The InChIKey is BAXCVBUNQVFRDX-SXYXMCGISA-N. The full InChI is InChI=1S/C29H44N2O7/c1-6-7-13-22(33)26(38-19(3)32)20-12-8-9-14-30-28(36)37-15-10-11-18(2)27(35)31-17-21-24(29(21,4)5)25(31)23(34)16-20/h6,18,20-21,24-26H,1,7-17H2,2-5H3,(H,30,36)/t18-,20+,21-,24-,25+,26?/m0/s1.
What are the key properties of [2-oxo-1-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosan-14-yl]hex-5-enyl] acetate?
[2-oxo-1-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosan-14-yl]hex-5-enyl] acetate has a molecular weight of 532.68 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-1-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosan-14-yl]hex-5-enyl] acetate is sourced from PubChem (CID 58311212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).