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

C30H39NO5 — CID 177468995

IUPAC[(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-13-(hydroxymethyl)-5,7,14-trimethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C/[C@](C)(O)CC(C)C/C=C/[C@H]2C=C(CO)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]321
InChIInChI=1S/C30H39NO5/c1-19-9-8-12-24-16-23(18-32)20(2)27-25(15-22-10-6-5-7-11-22)31-28(34)30(24,27)26(36-21(3)33)13-14-29(4,35)17-19/h5-8,10-14,16,19-20,24-27,32,35H,9,15,17-18H2,1-4H3,(H,31,34)/b12-8+,14-13+/t19?,20-,24+,25+,26-,27+,29+,30-/m1/s1
InChIKeyOCZJGPJVAQGKFA-ZWXHXJOASA-N
MW493.64 g/mol
LogP3.74
Rot. Bonds4

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

[(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-13-(hydroxymethyl)-5,7,14-trimethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate (PubChem CID 177468995) has the molecular formula C30H39NO5 and a molecular weight of 493.64 g/mol. Its IUPAC name is [(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-13-(hydroxymethyl)-5,7,14-trimethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-13-(hydroxymethyl)-5,7,14-trimethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate
PubChem CID177468995
Molecular FormulaC30H39NO5
Molecular Weight493.64 g/mol
Exact Mass493.28
IUPAC Name[(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-13-(hydroxymethyl)-5,7,14-trimethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C/[C@](C)(O)CC(C)C/C=C/[C@H]2C=C(CO)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]321
InChIInChI=1S/C30H39NO5/c1-19-9-8-12-24-16-23(18-32)20(2)27-25(15-22-10-6-5-7-11-22)31-28(34)30(24,27)26(36-21(3)33)13-14-29(4,35)17-19/h5-8,10-14,16,19-20,24-27,32,35H,9,15,17-18H2,1-4H3,(H,31,34)/b12-8+,14-13+/t19?,20-,24+,25+,26-,27+,29+,30-/m1/s1
InChIKeyOCZJGPJVAQGKFA-ZWXHXJOASA-N
XLogP3.74
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.64
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-13-(hydroxymethyl)-5,7,14-trimethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate?
The IUPAC name of [(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-13-(hydroxymethyl)-5,7,14-trimethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate (CID 177468995) is [(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-13-(hydroxymethyl)-5,7,14-trimethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate.
What is the SMILES notation for [(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-13-(hydroxymethyl)-5,7,14-trimethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate?
The canonical SMILES for [(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-13-(hydroxymethyl)-5,7,14-trimethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate is CC(=O)O[C@@H]1/C=C/[C@](C)(O)CC(C)C/C=C/[C@H]2C=C(CO)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]321.
What is the InChIKey of [(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-13-(hydroxymethyl)-5,7,14-trimethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate?
The InChIKey is OCZJGPJVAQGKFA-ZWXHXJOASA-N. The full InChI is InChI=1S/C30H39NO5/c1-19-9-8-12-24-16-23(18-32)20(2)27-25(15-22-10-6-5-7-11-22)31-28(34)30(24,27)26(36-21(3)33)13-14-29(4,35)17-19/h5-8,10-14,16,19-20,24-27,32,35H,9,15,17-18H2,1-4H3,(H,31,34)/b12-8+,14-13+/t19?,20-,24+,25+,26-,27+,29+,30-/m1/s1.
What are the key properties of [(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-13-(hydroxymethyl)-5,7,14-trimethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate?
[(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-13-(hydroxymethyl)-5,7,14-trimethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate has a molecular weight of 493.64 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-13-(hydroxymethyl)-5,7,14-trimethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate is sourced from PubChem (CID 177468995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).