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

C26H40N2O5 — CID 58311302

IUPAC2-oxo-2-[(3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetamide
SMILESC[C@H]1CCCC/C=C/CCCC[C@@H](C(=O)C(N)=O)CC(=O)[C@@H]2[C@H]3CC(C)(C)OC3CN2C1=O
InChIInChI=1S/C26H40N2O5/c1-17-12-10-8-6-4-5-7-9-11-13-18(23(30)24(27)31)14-20(29)22-19-15-26(2,3)33-21(19)16-28(22)25(17)32/h4-5,17-19,21-22H,6-16H2,1-3H3,(H2,27,31)/b5-4+/t17-,18+,19-,21?,22-/m0/s1
InChIKeyBDOYTNIMNKZKRQ-XYHGXKFRSA-N
MW460.62 g/mol
LogP3.34
Rot. Bonds2

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

2-oxo-2-[(3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetamide (PubChem CID 58311302) has the molecular formula C26H40N2O5 and a molecular weight of 460.62 g/mol. Its IUPAC name is 2-oxo-2-[(3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetamide.

Molecular Properties

Compound Name2-oxo-2-[(3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetamide
PubChem CID58311302
Molecular FormulaC26H40N2O5
Molecular Weight460.62 g/mol
Exact Mass460.29
IUPAC Name2-oxo-2-[(3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetamide
SMILESC[C@H]1CCCC/C=C/CCCC[C@@H](C(=O)C(N)=O)CC(=O)[C@@H]2[C@H]3CC(C)(C)OC3CN2C1=O
InChIInChI=1S/C26H40N2O5/c1-17-12-10-8-6-4-5-7-9-11-13-18(23(30)24(27)31)14-20(29)22-19-15-26(2,3)33-21(19)16-28(22)25(17)32/h4-5,17-19,21-22H,6-16H2,1-3H3,(H2,27,31)/b5-4+/t17-,18+,19-,21?,22-/m0/s1
InChIKeyBDOYTNIMNKZKRQ-XYHGXKFRSA-N
XLogP3.34
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-oxo-2-[(3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetamide?
The IUPAC name of 2-oxo-2-[(3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetamide (CID 58311302) is 2-oxo-2-[(3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetamide.
What is the SMILES notation for 2-oxo-2-[(3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetamide?
The canonical SMILES for 2-oxo-2-[(3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetamide is C[C@H]1CCCC/C=C/CCCC[C@@H](C(=O)C(N)=O)CC(=O)[C@@H]2[C@H]3CC(C)(C)OC3CN2C1=O.
What is the InChIKey of 2-oxo-2-[(3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetamide?
The InChIKey is BDOYTNIMNKZKRQ-XYHGXKFRSA-N. The full InChI is InChI=1S/C26H40N2O5/c1-17-12-10-8-6-4-5-7-9-11-13-18(23(30)24(27)31)14-20(29)22-19-15-26(2,3)33-21(19)16-28(22)25(17)32/h4-5,17-19,21-22H,6-16H2,1-3H3,(H2,27,31)/b5-4+/t17-,18+,19-,21?,22-/m0/s1.
What are the key properties of 2-oxo-2-[(3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetamide?
2-oxo-2-[(3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetamide has a molecular weight of 460.62 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[(3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetamide is sourced from PubChem (CID 58311302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).