2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetaldehyde

C28H41NO6 — CID 58311323

IUPAC2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetaldehyde
SMILESC=CCCC(=O)C(=O)[C@@H]1CCCCCCCOC[C@H](CC=O)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C28H41NO6/c1-4-5-12-22(31)26(33)19-11-9-7-6-8-10-15-35-18-20(13-14-30)27(34)29-17-21-24(28(21,2)3)25(29)23(32)16-19/h4,14,19-21,24-25H,1,5-13,15-18H2,2-3H3/t19-,20+,21+,24+,25-/m1/s1
InChIKeyVSRHHCUCMGHFGC-GHOMIUGCSA-N
MW487.64 g/mol
LogP3.73
Rot. Bonds7

About 2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetaldehyde

2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetaldehyde (PubChem CID 58311323) has the molecular formula C28H41NO6 and a molecular weight of 487.64 g/mol. Its IUPAC name is 2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetaldehyde
PubChem CID58311323
Molecular FormulaC28H41NO6
Molecular Weight487.64 g/mol
Exact Mass487.29
IUPAC Name2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetaldehyde
SMILESC=CCCC(=O)C(=O)[C@@H]1CCCCCCCOC[C@H](CC=O)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C28H41NO6/c1-4-5-12-22(31)26(33)19-11-9-7-6-8-10-15-35-18-20(13-14-30)27(34)29-17-21-24(28(21,2)3)25(29)23(32)16-19/h4,14,19-21,24-25H,1,5-13,15-18H2,2-3H3/t19-,20+,21+,24+,25-/m1/s1
InChIKeyVSRHHCUCMGHFGC-GHOMIUGCSA-N
XLogP3.73
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetaldehyde?
The IUPAC name of 2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetaldehyde (CID 58311323) is 2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetaldehyde.
What is the SMILES notation for 2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetaldehyde?
The canonical SMILES for 2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetaldehyde is C=CCCC(=O)C(=O)[C@@H]1CCCCCCCOC[C@H](CC=O)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.
What is the InChIKey of 2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetaldehyde?
The InChIKey is VSRHHCUCMGHFGC-GHOMIUGCSA-N. The full InChI is InChI=1S/C28H41NO6/c1-4-5-12-22(31)26(33)19-11-9-7-6-8-10-15-35-18-20(13-14-30)27(34)29-17-21-24(28(21,2)3)25(29)23(32)16-19/h4,14,19-21,24-25H,1,5-13,15-18H2,2-3H3/t19-,20+,21+,24+,25-/m1/s1.
What are the key properties of 2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetaldehyde?
2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetaldehyde has a molecular weight of 487.64 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetaldehyde is sourced from PubChem (CID 58311323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).