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

C30H41NO6 — CID 53316349

IUPAC[(1R,2R,3Z,5R,7S,9Z,11R,12S,13S,14S,15R,16S)-16-benzyl-5,12,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C\[C@](C)(O)C[C@@H](C)C/C=C\[C@H]2[C@H](O)[C@@](C)(O)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)C312
InChIInChI=1S/C30H41NO6/c1-18-10-9-13-22-26(33)29(5,36)19(2)25-23(16-21-11-7-6-8-12-21)31-27(34)30(22,25)24(37-20(3)32)14-15-28(4,35)17-18/h6-9,11-15,18-19,22-26,33,35-36H,10,16-17H2,1-5H3,(H,31,34)/b13-9-,15-14-/t18-,19-,22-,23-,24+,25-,26-,28-,29-,30?/m0/s1
InChIKeyAVASIWUXPVFFGK-UBQCVRNJSA-N
MW511.66 g/mol
LogP2.93
Rot. Bonds3

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

[(1R,2R,3Z,5R,7S,9Z,11R,12S,13S,14S,15R,16S)-16-benzyl-5,12,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate (PubChem CID 53316349) has the molecular formula C30H41NO6 and a molecular weight of 511.66 g/mol. Its IUPAC name is [(1R,2R,3Z,5R,7S,9Z,11R,12S,13S,14S,15R,16S)-16-benzyl-5,12,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3Z,5R,7S,9Z,11R,12S,13S,14S,15R,16S)-16-benzyl-5,12,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
PubChem CID53316349
Molecular FormulaC30H41NO6
Molecular Weight511.66 g/mol
Exact Mass511.29
IUPAC Name[(1R,2R,3Z,5R,7S,9Z,11R,12S,13S,14S,15R,16S)-16-benzyl-5,12,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C\[C@](C)(O)C[C@@H](C)C/C=C\[C@H]2[C@H](O)[C@@](C)(O)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)C312
InChIInChI=1S/C30H41NO6/c1-18-10-9-13-22-26(33)29(5,36)19(2)25-23(16-21-11-7-6-8-12-21)31-27(34)30(22,25)24(37-20(3)32)14-15-28(4,35)17-18/h6-9,11-15,18-19,22-26,33,35-36H,10,16-17H2,1-5H3,(H,31,34)/b13-9-,15-14-/t18-,19-,22-,23-,24+,25-,26-,28-,29-,30?/m0/s1
InChIKeyAVASIWUXPVFFGK-UBQCVRNJSA-N
XLogP2.93
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.66
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2R,3Z,5R,7S,9Z,11R,12S,13S,14S,15R,16S)-16-benzyl-5,12,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3Z,5R,7S,9Z,11R,12S,13S,14S,15R,16S)-16-benzyl-5,12,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate?
The IUPAC name of [(1R,2R,3Z,5R,7S,9Z,11R,12S,13S,14S,15R,16S)-16-benzyl-5,12,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate (CID 53316349) is [(1R,2R,3Z,5R,7S,9Z,11R,12S,13S,14S,15R,16S)-16-benzyl-5,12,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate.
What is the SMILES notation for [(1R,2R,3Z,5R,7S,9Z,11R,12S,13S,14S,15R,16S)-16-benzyl-5,12,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate?
The canonical SMILES for [(1R,2R,3Z,5R,7S,9Z,11R,12S,13S,14S,15R,16S)-16-benzyl-5,12,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate is CC(=O)O[C@@H]1/C=C\[C@](C)(O)C[C@@H](C)C/C=C\[C@H]2[C@H](O)[C@@](C)(O)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)C312.
What is the InChIKey of [(1R,2R,3Z,5R,7S,9Z,11R,12S,13S,14S,15R,16S)-16-benzyl-5,12,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate?
The InChIKey is AVASIWUXPVFFGK-UBQCVRNJSA-N. The full InChI is InChI=1S/C30H41NO6/c1-18-10-9-13-22-26(33)29(5,36)19(2)25-23(16-21-11-7-6-8-12-21)31-27(34)30(22,25)24(37-20(3)32)14-15-28(4,35)17-18/h6-9,11-15,18-19,22-26,33,35-36H,10,16-17H2,1-5H3,(H,31,34)/b13-9-,15-14-/t18-,19-,22-,23-,24+,25-,26-,28-,29-,30?/m0/s1.
What are the key properties of [(1R,2R,3Z,5R,7S,9Z,11R,12S,13S,14S,15R,16S)-16-benzyl-5,12,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate?
[(1R,2R,3Z,5R,7S,9Z,11R,12S,13S,14S,15R,16S)-16-benzyl-5,12,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate has a molecular weight of 511.66 g/mol, XLogP of 2.93, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3Z,5R,7S,9Z,11R,12S,13S,14S,15R,16S)-16-benzyl-5,12,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate is sourced from PubChem (CID 53316349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).