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

C26H40N2O4 — CID 123627934

IUPAC2-hydroxy-2-[(3S,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetonitrile
SMILESC[C@H]1CCCCC=CCCCC[C@@H](C(O)C#N)CC(=O)[C@@H]2[C@H]3CC(C)(C)OC3CN2C1=O
InChIInChI=1S/C26H40N2O4/c1-18-12-10-8-6-4-5-7-9-11-13-19(22(30)16-27)14-21(29)24-20-15-26(2,3)32-23(20)17-28(24)25(18)31/h4-5,18-20,22-24,30H,6-15,17H2,1-3H3/t18-,19+,20-,22?,23?,24-/m0/s1
InChIKeyRJVVBAFNCGFXAA-BDUKXROPSA-N
MW444.62 g/mol
LogP4.17
Rot. Bonds1

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

2-hydroxy-2-[(3S,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetonitrile (PubChem CID 123627934) has the molecular formula C26H40N2O4 and a molecular weight of 444.62 g/mol. Its IUPAC name is 2-hydroxy-2-[(3S,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetonitrile.

Molecular Properties

Compound Name2-hydroxy-2-[(3S,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetonitrile
PubChem CID123627934
Molecular FormulaC26H40N2O4
Molecular Weight444.62 g/mol
Exact Mass444.30
IUPAC Name2-hydroxy-2-[(3S,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetonitrile
SMILESC[C@H]1CCCCC=CCCCC[C@@H](C(O)C#N)CC(=O)[C@@H]2[C@H]3CC(C)(C)OC3CN2C1=O
InChIInChI=1S/C26H40N2O4/c1-18-12-10-8-6-4-5-7-9-11-13-19(22(30)16-27)14-21(29)24-20-15-26(2,3)32-23(20)17-28(24)25(18)31/h4-5,18-20,22-24,30H,6-15,17H2,1-3H3/t18-,19+,20-,22?,23?,24-/m0/s1
InChIKeyRJVVBAFNCGFXAA-BDUKXROPSA-N
XLogP4.17
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-hydroxy-2-[(3S,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[(3S,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetonitrile?
The IUPAC name of 2-hydroxy-2-[(3S,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetonitrile (CID 123627934) is 2-hydroxy-2-[(3S,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetonitrile.
What is the SMILES notation for 2-hydroxy-2-[(3S,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetonitrile?
The canonical SMILES for 2-hydroxy-2-[(3S,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetonitrile is C[C@H]1CCCCC=CCCCC[C@@H](C(O)C#N)CC(=O)[C@@H]2[C@H]3CC(C)(C)OC3CN2C1=O.
What is the InChIKey of 2-hydroxy-2-[(3S,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetonitrile?
The InChIKey is RJVVBAFNCGFXAA-BDUKXROPSA-N. The full InChI is InChI=1S/C26H40N2O4/c1-18-12-10-8-6-4-5-7-9-11-13-19(22(30)16-27)14-21(29)24-20-15-26(2,3)32-23(20)17-28(24)25(18)31/h4-5,18-20,22-24,30H,6-15,17H2,1-3H3/t18-,19+,20-,22?,23?,24-/m0/s1.
What are the key properties of 2-hydroxy-2-[(3S,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetonitrile?
2-hydroxy-2-[(3S,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetonitrile has a molecular weight of 444.62 g/mol, XLogP of 4.17, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[(3S,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetonitrile is sourced from PubChem (CID 123627934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).