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

C51H79N3O8 — CID 157080288

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;(3S,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]1CCCCC=CCCCC[C@@H](C(O)C#N)CC(=O)[C@@H]2[C@H]3CC(C)(C)OC3CN2C1=O.C[C@H]1CCCCC=CCCCC[C@@H](C=O)CC(=O)[C@@H]2[C@H]3CC(C)(C)OC3CN2C1=O
InChIInChI=1S/C26H40N2O4.C25H39NO4/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;1-18-12-10-8-6-4-5-7-9-11-13-19(17-27)14-21(28)23-20-15-25(2,3)30-22(20)16-26(23)24(18)29/h4-5,18-20,22-24,30H,6-15,17H2,1-3H3;4-5,17-20,22-23H,6-16H2,1-3H3/t18-,19+,20-,22?,23?,24-;18-,19+,20-,22?,23-/m00/s1
InChIKeyADLQURJIOUCGBZ-ODTCCTRCSA-N
MW862.21 g/mol
LogP8.65
Rot. Bonds2

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

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;(3S,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 157080288) has the molecular formula C51H79N3O8 and a molecular weight of 862.21 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;(3S,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 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;(3S,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 CID157080288
Molecular FormulaC51H79N3O8
Molecular Weight862.21 g/mol
Exact Mass861.59
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;(3S,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]1CCCCC=CCCCC[C@@H](C(O)C#N)CC(=O)[C@@H]2[C@H]3CC(C)(C)OC3CN2C1=O.C[C@H]1CCCCC=CCCCC[C@@H](C=O)CC(=O)[C@@H]2[C@H]3CC(C)(C)OC3CN2C1=O
InChIInChI=1S/C26H40N2O4.C25H39NO4/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;1-18-12-10-8-6-4-5-7-9-11-13-19(17-27)14-21(28)23-20-15-25(2,3)30-22(20)16-26(23)24(18)29/h4-5,18-20,22-24,30H,6-15,17H2,1-3H3;4-5,17-20,22-23H,6-16H2,1-3H3/t18-,19+,20-,22?,23?,24-;18-,19+,20-,22?,23-/m00/s1
InChIKeyADLQURJIOUCGBZ-ODTCCTRCSA-N
XLogP8.65
TPSA154.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.21
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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;(3S,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carbaldehyde 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;(3S,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 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;(3S,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 157080288) 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;(3S,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 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;(3S,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 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;(3S,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]1CCCCC=CCCCC[C@@H](C(O)C#N)CC(=O)[C@@H]2[C@H]3CC(C)(C)OC3CN2C1=O.C[C@H]1CCCCC=CCCCC[C@@H](C=O)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;(3S,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 ADLQURJIOUCGBZ-ODTCCTRCSA-N. The full InChI is InChI=1S/C26H40N2O4.C25H39NO4/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;1-18-12-10-8-6-4-5-7-9-11-13-19(17-27)14-21(28)23-20-15-25(2,3)30-22(20)16-26(23)24(18)29/h4-5,18-20,22-24,30H,6-15,17H2,1-3H3;4-5,17-20,22-23H,6-16H2,1-3H3/t18-,19+,20-,22?,23?,24-;18-,19+,20-,22?,23-/m00/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;(3S,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carbaldehyde?
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;(3S,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 862.21 g/mol, XLogP of 8.65, 2 rotatable bonds, 1 hydrogen bond donors, and 9 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;(3S,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 157080288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).