(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carbaldehyde

C22H34N2O5 — CID 58311072

IUPAC(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carbaldehyde
SMILESC[C@H]1CCCOC(=O)NCCCC[C@@H](C=O)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C22H34N2O5/c1-14-7-6-10-29-21(28)23-9-5-4-8-15(13-25)11-17(26)19-18-16(22(18,2)3)12-24(19)20(14)27/h13-16,18-19H,4-12H2,1-3H3,(H,23,28)/t14-,15+,16-,18-,19+/m0/s1
InChIKeyGKGJNMMZTSMEAR-JZFYCYHFSA-N
MW406.52 g/mol
LogP2.57
Rot. Bonds1

About (3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carbaldehyde

(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carbaldehyde (PubChem CID 58311072) has the molecular formula C22H34N2O5 and a molecular weight of 406.52 g/mol. Its IUPAC name is (3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carbaldehyde.

Molecular Properties

Compound Name(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carbaldehyde
PubChem CID58311072
Molecular FormulaC22H34N2O5
Molecular Weight406.52 g/mol
Exact Mass406.25
IUPAC Name(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carbaldehyde
SMILESC[C@H]1CCCOC(=O)NCCCC[C@@H](C=O)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C22H34N2O5/c1-14-7-6-10-29-21(28)23-9-5-4-8-15(13-25)11-17(26)19-18-16(22(18,2)3)12-24(19)20(14)27/h13-16,18-19H,4-12H2,1-3H3,(H,23,28)/t14-,15+,16-,18-,19+/m0/s1
InChIKeyGKGJNMMZTSMEAR-JZFYCYHFSA-N
XLogP2.57
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carbaldehyde?
The IUPAC name of (3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carbaldehyde (CID 58311072) is (3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carbaldehyde.
What is the SMILES notation for (3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carbaldehyde?
The canonical SMILES for (3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carbaldehyde is C[C@H]1CCCOC(=O)NCCCC[C@@H](C=O)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C.
What is the InChIKey of (3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carbaldehyde?
The InChIKey is GKGJNMMZTSMEAR-JZFYCYHFSA-N. The full InChI is InChI=1S/C22H34N2O5/c1-14-7-6-10-29-21(28)23-9-5-4-8-15(13-25)11-17(26)19-18-16(22(18,2)3)12-24(19)20(14)27/h13-16,18-19H,4-12H2,1-3H3,(H,23,28)/t14-,15+,16-,18-,19+/m0/s1.
What are the key properties of (3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carbaldehyde?
(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carbaldehyde has a molecular weight of 406.52 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carbaldehyde is sourced from PubChem (CID 58311072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).