(3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carbaldehyde

C25H39NO4 — CID 58311024

IUPAC(3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carbaldehyde
SMILESC[C@H]1CCCC/C=C/CCCC[C@@H](C=O)CC(=O)[C@@H]2[C@H]3CC(C)(C)OC3CN2C1=O
InChIInChI=1S/C25H39NO4/c1-18-12-10-8-6-4-5-7-9-11-13-19(17-27)14-21(28)23-20-15-25(2,3)30-22(20)16-26(23)24(18)29/h4-5,17-20,22-23H,6-16H2,1-3H3/b5-4+/t18-,19+,20-,22?,23-/m0/s1
InChIKeyURGFHYYJIFRCHQ-UWIPZYGXSA-N
MW417.59 g/mol
LogP4.48
Rot. Bonds1

About (3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carbaldehyde

(3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carbaldehyde (PubChem CID 58311024) has the molecular formula C25H39NO4 and a molecular weight of 417.59 g/mol. Its IUPAC name is (3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carbaldehyde.

Molecular Properties

Compound Name(3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carbaldehyde
PubChem CID58311024
Molecular FormulaC25H39NO4
Molecular Weight417.59 g/mol
Exact Mass417.29
IUPAC Name(3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carbaldehyde
SMILESC[C@H]1CCCC/C=C/CCCC[C@@H](C=O)CC(=O)[C@@H]2[C@H]3CC(C)(C)OC3CN2C1=O
InChIInChI=1S/C25H39NO4/c1-18-12-10-8-6-4-5-7-9-11-13-19(17-27)14-21(28)23-20-15-25(2,3)30-22(20)16-26(23)24(18)29/h4-5,17-20,22-23H,6-16H2,1-3H3/b5-4+/t18-,19+,20-,22?,23-/m0/s1
InChIKeyURGFHYYJIFRCHQ-UWIPZYGXSA-N
XLogP4.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carbaldehyde?
The IUPAC name of (3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carbaldehyde (CID 58311024) is (3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carbaldehyde.
What is the SMILES notation for (3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carbaldehyde?
The canonical SMILES for (3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carbaldehyde is C[C@H]1CCCC/C=C/CCCC[C@@H](C=O)CC(=O)[C@@H]2[C@H]3CC(C)(C)OC3CN2C1=O.
What is the InChIKey of (3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carbaldehyde?
The InChIKey is URGFHYYJIFRCHQ-UWIPZYGXSA-N. The full InChI is InChI=1S/C25H39NO4/c1-18-12-10-8-6-4-5-7-9-11-13-19(17-27)14-21(28)23-20-15-25(2,3)30-22(20)16-26(23)24(18)29/h4-5,17-20,22-23H,6-16H2,1-3H3/b5-4+/t18-,19+,20-,22?,23-/m0/s1.
What are the key properties of (3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carbaldehyde?
(3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carbaldehyde has a molecular weight of 417.59 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carbaldehyde is sourced from PubChem (CID 58311024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).