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

C32H41NO6 — CID 177388011

IUPAC[(1R,2R,3E,5R,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-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)CC(C)C/C=C/[C@@H]13
InChIInChI=1S/C32H41NO6/c1-19-11-10-14-25-29(39-23(5)35)21(3)20(2)28-26(17-24-12-8-7-9-13-24)33-30(36)32(25,28)27(38-22(4)34)15-16-31(6,37)18-19/h7-10,12-16,19,25-29,37H,11,17-18H2,1-6H3,(H,33,36)/b14-10+,16-15+/t19?,25-,26-,27+,28-,29+,31-,32+/m0/s1
InChIKeyXBRWGAFKXKEHOK-QQZZWRPBSA-N
MW535.68 g/mol
LogP4.45
Rot. Bonds4

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

[(1R,2R,3E,5R,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate (PubChem CID 177388011) has the molecular formula C32H41NO6 and a molecular weight of 535.68 g/mol. Its IUPAC name is [(1R,2R,3E,5R,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3E,5R,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate
PubChem CID177388011
Molecular FormulaC32H41NO6
Molecular Weight535.68 g/mol
Exact Mass535.29
IUPAC Name[(1R,2R,3E,5R,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-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)CC(C)C/C=C/[C@@H]13
InChIInChI=1S/C32H41NO6/c1-19-11-10-14-25-29(39-23(5)35)21(3)20(2)28-26(17-24-12-8-7-9-13-24)33-30(36)32(25,28)27(38-22(4)34)15-16-31(6,37)18-19/h7-10,12-16,19,25-29,37H,11,17-18H2,1-6H3,(H,33,36)/b14-10+,16-15+/t19?,25-,26-,27+,28-,29+,31-,32+/m0/s1
InChIKeyXBRWGAFKXKEHOK-QQZZWRPBSA-N
XLogP4.45
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.68
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2R,3E,5R,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-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,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate?
The IUPAC name of [(1R,2R,3E,5R,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate (CID 177388011) is [(1R,2R,3E,5R,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-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,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate?
The canonical SMILES for [(1R,2R,3E,5R,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-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)CC(C)C/C=C/[C@@H]13.
What is the InChIKey of [(1R,2R,3E,5R,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate?
The InChIKey is XBRWGAFKXKEHOK-QQZZWRPBSA-N. The full InChI is InChI=1S/C32H41NO6/c1-19-11-10-14-25-29(39-23(5)35)21(3)20(2)28-26(17-24-12-8-7-9-13-24)33-30(36)32(25,28)27(38-22(4)34)15-16-31(6,37)18-19/h7-10,12-16,19,25-29,37H,11,17-18H2,1-6H3,(H,33,36)/b14-10+,16-15+/t19?,25-,26-,27+,28-,29+,31-,32+/m0/s1.
What are the key properties of [(1R,2R,3E,5R,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate?
[(1R,2R,3E,5R,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate has a molecular weight of 535.68 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3E,5R,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate is sourced from PubChem (CID 177388011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).