(1S,2R,6R,7R,9R,12R)-5-acetyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one

C17H19NO7 — CID 11279509

IUPAC(1S,2R,6R,7R,9R,12R)-5-acetyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one
SMILESCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2OC(=O)N(C(C)=O)[C@@H]12
InChIInChI=1S/C17H19NO7/c1-9(19)18-12-14(25-17(18)20)13-11(23-16(12)21-2)8-22-15(24-13)10-6-4-3-5-7-10/h3-7,11-16H,8H2,1-2H3/t11-,12-,13-,14-,15-,16-/m1/s1
InChIKeyFCXNETUGNBBYHA-VUVWGQCBSA-N
MW349.34 g/mol
LogP1.21
Rot. Bonds2

About (1S,2R,6R,7R,9R,12R)-5-acetyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one

(1S,2R,6R,7R,9R,12R)-5-acetyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one (PubChem CID 11279509) has the molecular formula C17H19NO7 and a molecular weight of 349.34 g/mol. Its IUPAC name is (1S,2R,6R,7R,9R,12R)-5-acetyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one.

Molecular Properties

Compound Name(1S,2R,6R,7R,9R,12R)-5-acetyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one
PubChem CID11279509
Molecular FormulaC17H19NO7
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Name(1S,2R,6R,7R,9R,12R)-5-acetyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one
SMILESCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2OC(=O)N(C(C)=O)[C@@H]12
InChIInChI=1S/C17H19NO7/c1-9(19)18-12-14(25-17(18)20)13-11(23-16(12)21-2)8-22-15(24-13)10-6-4-3-5-7-10/h3-7,11-16H,8H2,1-2H3/t11-,12-,13-,14-,15-,16-/m1/s1
InChIKeyFCXNETUGNBBYHA-VUVWGQCBSA-N
XLogP1.21
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,2R,6R,7R,9R,12R)-5-acetyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Acetic acid 3-acetoxy-2-acetoxymethyl-5-acetylamino-6-benzyloxy-tetrahydro-pyran-4-yl ester
CID 538461
beta-D-Glucopyranoside, 2-propenyl 2-(acetylamino)-2-deoxy-4,6-O-(phenylmethylene)-
CID 13968148
Mls002693953
CID 253121
Benzyl 2-Acetamido-2-deoxy-4,6-O-isopropylidene-D-galactopyranoside
CID 314465
Methyl 2-((7-acetamido-6-(benzyloxy)-2,2-dimethylhexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy)propanoate
CID 4912949
(8-Acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) acetate
CID 291600
Ethyl 2-[(7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)amino]acetate
CID 363224
Carbonic acid, phenylmethyl 1,7,8-tris(acetyloxy)octahydro-6-indolizinyl ester, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 10895628
1,7,8-Indolizinetriol, octahydro-6-(phenylmethoxy)-, triacetate (ester), 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 11101549
N-[(1R)-1-[(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]prop-2-enyl]-2,2,2-trifluoroacetamide
CID 134831716
Methyl 2-acetamido-4,6-O-benzylidene-2-deoxy-a-D-glucopyranoside
CID 13384679
Allyl 2-acetamido-4,6-O-benzylidene-2-deoxy-b-D-glucopyranoside
CID 11783040

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7R,9R,12R)-5-acetyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one?
The IUPAC name of (1S,2R,6R,7R,9R,12R)-5-acetyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one (CID 11279509) is (1S,2R,6R,7R,9R,12R)-5-acetyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one.
What is the SMILES notation for (1S,2R,6R,7R,9R,12R)-5-acetyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one?
The canonical SMILES for (1S,2R,6R,7R,9R,12R)-5-acetyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one is CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2OC(=O)N(C(C)=O)[C@@H]12.
What is the InChIKey of (1S,2R,6R,7R,9R,12R)-5-acetyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one?
The InChIKey is FCXNETUGNBBYHA-VUVWGQCBSA-N. The full InChI is InChI=1S/C17H19NO7/c1-9(19)18-12-14(25-17(18)20)13-11(23-16(12)21-2)8-22-15(24-13)10-6-4-3-5-7-10/h3-7,11-16H,8H2,1-2H3/t11-,12-,13-,14-,15-,16-/m1/s1.
What are the key properties of (1S,2R,6R,7R,9R,12R)-5-acetyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one?
(1S,2R,6R,7R,9R,12R)-5-acetyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one has a molecular weight of 349.34 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R,9R,12R)-5-acetyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one is sourced from PubChem (CID 11279509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).