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

C30H37NO5 — CID 162957261

IUPAC[(1S,2S,3E,5R,7S,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-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)C(=O)[C@@H](C)C/C=C/[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]321
InChIInChI=1S/C30H37NO5/c1-18-10-9-13-23-16-19(2)20(3)26-24(17-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)27(18)33/h6-9,11-16,18,20,23-26,35H,10,17H2,1-5H3,(H,31,34)/b13-9+,15-14+/t18-,20+,23-,24-,25-,26-,29+,30+/m0/s1
InChIKeyVFEKKHXLJKMKBO-NRFSJRBZSA-N
MW491.63 g/mol
LogP3.95
Rot. Bonds3

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

[(1S,2S,3E,5R,7S,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate (PubChem CID 162957261) has the molecular formula C30H37NO5 and a molecular weight of 491.63 g/mol. Its IUPAC name is [(1S,2S,3E,5R,7S,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3E,5R,7S,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate
PubChem CID162957261
Molecular FormulaC30H37NO5
Molecular Weight491.63 g/mol
Exact Mass491.27
IUPAC Name[(1S,2S,3E,5R,7S,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-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)C(=O)[C@@H](C)C/C=C/[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]321
InChIInChI=1S/C30H37NO5/c1-18-10-9-13-23-16-19(2)20(3)26-24(17-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)27(18)33/h6-9,11-16,18,20,23-26,35H,10,17H2,1-5H3,(H,31,34)/b13-9+,15-14+/t18-,20+,23-,24-,25-,26-,29+,30+/m0/s1
InChIKeyVFEKKHXLJKMKBO-NRFSJRBZSA-N
XLogP3.95
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3E,5R,7S,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate?
The IUPAC name of [(1S,2S,3E,5R,7S,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate (CID 162957261) is [(1S,2S,3E,5R,7S,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate.
What is the SMILES notation for [(1S,2S,3E,5R,7S,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate?
The canonical SMILES for [(1S,2S,3E,5R,7S,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-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)C(=O)[C@@H](C)C/C=C/[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]321.
What is the InChIKey of [(1S,2S,3E,5R,7S,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate?
The InChIKey is VFEKKHXLJKMKBO-NRFSJRBZSA-N. The full InChI is InChI=1S/C30H37NO5/c1-18-10-9-13-23-16-19(2)20(3)26-24(17-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)27(18)33/h6-9,11-16,18,20,23-26,35H,10,17H2,1-5H3,(H,31,34)/b13-9+,15-14+/t18-,20+,23-,24-,25-,26-,29+,30+/m0/s1.
What are the key properties of [(1S,2S,3E,5R,7S,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate?
[(1S,2S,3E,5R,7S,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate has a molecular weight of 491.63 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3E,5R,7S,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate is sourced from PubChem (CID 162957261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).