2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide;2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-oxoacetamide

C64H106N4O12 — CID 159280064

IUPAC2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide;2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-oxoacetamide
SMILESCC(C)(C)CC(=O)C[C@H]1CCCCCCCCCC[C@@H](C(=O)C(N)=O)CC(=O)[C@@H]2[C@H]3CC(C)(C)OC3CN2C1=O.CC(C)(C)CC(=O)C[C@H]1CCCCCCCCCC[C@@H](C(O)C(N)=O)CC(=O)[C@@H]2[C@H]3CC(C)(C)OC3CN2C1=O
InChIInChI=1S/C32H54N2O6.C32H52N2O6/c2*1-31(2,3)18-23(35)16-22-15-13-11-9-7-6-8-10-12-14-21(28(37)29(33)38)17-25(36)27-24-19-32(4,5)40-26(24)20-34(27)30(22)39/h21-22,24,26-28,37H,6-20H2,1-5H3,(H2,33,38);21-22,24,26-27H,6-20H2,1-5H3,(H2,33,38)/t21-,22-,24+,26?,27+,28?;21-,22-,24+,26?,27+/m11/s1
InChIKeyKYUKYJNAGPVTEO-NJXDRKNUSA-N
MW1123.57 g/mol
LogP9.67
Rot. Bonds10

About 2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide;2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-oxoacetamide

2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide;2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-oxoacetamide (PubChem CID 159280064) has the molecular formula C64H106N4O12 and a molecular weight of 1123.57 g/mol. Its IUPAC name is 2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide;2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide;2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-oxoacetamide
PubChem CID159280064
Molecular FormulaC64H106N4O12
Molecular Weight1123.57 g/mol
Exact Mass1122.78
IUPAC Name2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide;2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-oxoacetamide
SMILESCC(C)(C)CC(=O)C[C@H]1CCCCCCCCCC[C@@H](C(=O)C(N)=O)CC(=O)[C@@H]2[C@H]3CC(C)(C)OC3CN2C1=O.CC(C)(C)CC(=O)C[C@H]1CCCCCCCCCC[C@@H](C(O)C(N)=O)CC(=O)[C@@H]2[C@H]3CC(C)(C)OC3CN2C1=O
InChIInChI=1S/C32H54N2O6.C32H52N2O6/c2*1-31(2,3)18-23(35)16-22-15-13-11-9-7-6-8-10-12-14-21(28(37)29(33)38)17-25(36)27-24-19-32(4,5)40-26(24)20-34(27)30(22)39/h21-22,24,26-28,37H,6-20H2,1-5H3,(H2,33,38);21-22,24,26-27H,6-20H2,1-5H3,(H2,33,38)/t21-,22-,24+,26?,27+,28?;21-,22-,24+,26?,27+/m11/s1
InChIKeyKYUKYJNAGPVTEO-NJXDRKNUSA-N
XLogP9.67
TPSA250.84 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.57
LogP ≤ 59.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide;2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-oxoacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide;2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-oxoacetamide?
The IUPAC name of 2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide;2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-oxoacetamide (CID 159280064) is 2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide;2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-oxoacetamide.
What is the SMILES notation for 2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide;2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-oxoacetamide?
The canonical SMILES for 2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide;2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-oxoacetamide is CC(C)(C)CC(=O)C[C@H]1CCCCCCCCCC[C@@H](C(=O)C(N)=O)CC(=O)[C@@H]2[C@H]3CC(C)(C)OC3CN2C1=O.CC(C)(C)CC(=O)C[C@H]1CCCCCCCCCC[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-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide;2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-oxoacetamide?
The InChIKey is KYUKYJNAGPVTEO-NJXDRKNUSA-N. The full InChI is InChI=1S/C32H54N2O6.C32H52N2O6/c2*1-31(2,3)18-23(35)16-22-15-13-11-9-7-6-8-10-12-14-21(28(37)29(33)38)17-25(36)27-24-19-32(4,5)40-26(24)20-34(27)30(22)39/h21-22,24,26-28,37H,6-20H2,1-5H3,(H2,33,38);21-22,24,26-27H,6-20H2,1-5H3,(H2,33,38)/t21-,22-,24+,26?,27+,28?;21-,22-,24+,26?,27+/m11/s1.
What are the key properties of 2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide;2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-oxoacetamide?
2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide;2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-oxoacetamide has a molecular weight of 1123.57 g/mol, XLogP of 9.67, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide;2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-oxoacetamide is sourced from PubChem (CID 159280064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).