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

C30H39NO3 — CID 6474904

IUPAC[(1S,2R,3E,5S,7S,9E,11S,14S,15R,16S)-16-benzyl-5,7,13,14-tetramethyl-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@@H](C)C[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/C30H39NO3/c1-19-10-9-13-25-17-21(3)22(4)28-26(18-24-11-7-6-8-12-24)31-29(33)30(25,28)27(34-23(5)32)15-14-20(2)16-19/h6-9,11-15,17,19-20,22,25-28H,10,16,18H2,1-5H3,(H,31,33)/b13-9+,15-14+/t19-,20+,22+,25-,26-,27+,28-,30+/m0/s1
InChIKeyYXPQASAXLVDDEP-HKNRBTDLSA-N
MW461.65 g/mol
LogP5.65
Rot. Bonds3

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

[(1S,2R,3E,5S,7S,9E,11S,14S,15R,16S)-16-benzyl-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate (PubChem CID 6474904) has the molecular formula C30H39NO3 and a molecular weight of 461.65 g/mol. Its IUPAC name is [(1S,2R,3E,5S,7S,9E,11S,14S,15R,16S)-16-benzyl-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3E,5S,7S,9E,11S,14S,15R,16S)-16-benzyl-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate
PubChem CID6474904
Molecular FormulaC30H39NO3
Molecular Weight461.65 g/mol
Exact Mass461.29
IUPAC Name[(1S,2R,3E,5S,7S,9E,11S,14S,15R,16S)-16-benzyl-5,7,13,14-tetramethyl-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@@H](C)C[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/C30H39NO3/c1-19-10-9-13-25-17-21(3)22(4)28-26(18-24-11-7-6-8-12-24)31-29(33)30(25,28)27(34-23(5)32)15-14-20(2)16-19/h6-9,11-15,17,19-20,22,25-28H,10,16,18H2,1-5H3,(H,31,33)/b13-9+,15-14+/t19-,20+,22+,25-,26-,27+,28-,30+/m0/s1
InChIKeyYXPQASAXLVDDEP-HKNRBTDLSA-N
XLogP5.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

CID 13892285
CID 13892285
CID 6440868
CID 6440868
CID 313653
CID 313653
CID 9847900
CID 9847900
CID 6433891
CID 6433891
CID 659775
CID 659775
CID 5836594
CID 5836594
CID 44373401
CID 44373401
CID 44373458
CID 44373458
CID 44373525
CID 44373525
CID 139588903
CID 139588903
CID 13892287
CID 13892287

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3E,5S,7S,9E,11S,14S,15R,16S)-16-benzyl-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate?
The IUPAC name of [(1S,2R,3E,5S,7S,9E,11S,14S,15R,16S)-16-benzyl-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate (CID 6474904) is [(1S,2R,3E,5S,7S,9E,11S,14S,15R,16S)-16-benzyl-5,7,13,14-tetramethyl-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,5S,7S,9E,11S,14S,15R,16S)-16-benzyl-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate?
The canonical SMILES for [(1S,2R,3E,5S,7S,9E,11S,14S,15R,16S)-16-benzyl-5,7,13,14-tetramethyl-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@@H](C)C[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,2R,3E,5S,7S,9E,11S,14S,15R,16S)-16-benzyl-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate?
The InChIKey is YXPQASAXLVDDEP-HKNRBTDLSA-N. The full InChI is InChI=1S/C30H39NO3/c1-19-10-9-13-25-17-21(3)22(4)28-26(18-24-11-7-6-8-12-24)31-29(33)30(25,28)27(34-23(5)32)15-14-20(2)16-19/h6-9,11-15,17,19-20,22,25-28H,10,16,18H2,1-5H3,(H,31,33)/b13-9+,15-14+/t19-,20+,22+,25-,26-,27+,28-,30+/m0/s1.
What are the key properties of [(1S,2R,3E,5S,7S,9E,11S,14S,15R,16S)-16-benzyl-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate?
[(1S,2R,3E,5S,7S,9E,11S,14S,15R,16S)-16-benzyl-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate has a molecular weight of 461.65 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3E,5S,7S,9E,11S,14S,15R,16S)-16-benzyl-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate is sourced from PubChem (CID 6474904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).