[(1R,2R,3E,5R,7S,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate

C32H39NO7 — CID 23241246

IUPAC[(1R,2R,3E,5R,7S,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate
SMILESCC(=O)O[C@@H]1C(C)=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](OC(C)=O)/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@@H]13
InChIInChI=1S/C32H39NO7/c1-18-11-10-14-24-28(40-22(5)35)20(3)19(2)27-25(17-23-12-8-7-9-13-23)33-30(37)32(24,27)26(39-21(4)34)15-16-31(6,38)29(18)36/h7-10,12-16,18,24-28,38H,11,17H2,1-6H3,(H,33,37)/b14-10+,16-15+/t18-,24-,25-,26+,27-,28+,31+,32+/m0/s1
InChIKeyAIHFXQLJMUIQFL-RQVWMCLJSA-N
MW549.66 g/mol
LogP3.63
Rot. Bonds4

About [(1R,2R,3E,5R,7S,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate

[(1R,2R,3E,5R,7S,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate (PubChem CID 23241246) has the molecular formula C32H39NO7 and a molecular weight of 549.66 g/mol. Its IUPAC name is [(1R,2R,3E,5R,7S,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3E,5R,7S,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate
PubChem CID23241246
Molecular FormulaC32H39NO7
Molecular Weight549.66 g/mol
Exact Mass549.27
IUPAC Name[(1R,2R,3E,5R,7S,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate
SMILESCC(=O)O[C@@H]1C(C)=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](OC(C)=O)/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@@H]13
InChIInChI=1S/C32H39NO7/c1-18-11-10-14-24-28(40-22(5)35)20(3)19(2)27-25(17-23-12-8-7-9-13-23)33-30(37)32(24,27)26(39-21(4)34)15-16-31(6,38)29(18)36/h7-10,12-16,18,24-28,38H,11,17H2,1-6H3,(H,33,37)/b14-10+,16-15+/t18-,24-,25-,26+,27-,28+,31+,32+/m0/s1
InChIKeyAIHFXQLJMUIQFL-RQVWMCLJSA-N
XLogP3.63
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.66
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2R,3E,5R,7S,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3E,5R,7S,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate?
The IUPAC name of [(1R,2R,3E,5R,7S,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate (CID 23241246) is [(1R,2R,3E,5R,7S,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate.
What is the SMILES notation for [(1R,2R,3E,5R,7S,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate?
The canonical SMILES for [(1R,2R,3E,5R,7S,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate is CC(=O)O[C@@H]1C(C)=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](OC(C)=O)/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@@H]13.
What is the InChIKey of [(1R,2R,3E,5R,7S,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate?
The InChIKey is AIHFXQLJMUIQFL-RQVWMCLJSA-N. The full InChI is InChI=1S/C32H39NO7/c1-18-11-10-14-24-28(40-22(5)35)20(3)19(2)27-25(17-23-12-8-7-9-13-23)33-30(37)32(24,27)26(39-21(4)34)15-16-31(6,38)29(18)36/h7-10,12-16,18,24-28,38H,11,17H2,1-6H3,(H,33,37)/b14-10+,16-15+/t18-,24-,25-,26+,27-,28+,31+,32+/m0/s1.
What are the key properties of [(1R,2R,3E,5R,7S,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate?
[(1R,2R,3E,5R,7S,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate has a molecular weight of 549.66 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3E,5R,7S,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate is sourced from PubChem (CID 23241246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).