[(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate

C30H39NO3 — CID 177479123

IUPAC[(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate
SMILESC=C1CC[C@@H]2CCC3=C([C@@H](C/C(C)=C/[C@@H](OC(C)=O)C1)N(CCc1ccccc1)C3=O)C2(C)C
InChIInChI=1S/C30H39NO3/c1-20-11-12-24-13-14-26-28(30(24,4)5)27(19-21(2)18-25(17-20)34-22(3)32)31(29(26)33)16-15-23-9-7-6-8-10-23/h6-10,18,24-25,27H,1,11-17,19H2,2-5H3/b21-18+/t24-,25+,27-/m1/s1
InChIKeyAGXKIDXHFLZERW-YAHIAUFPSA-N
MW461.65 g/mol
LogP6.18
Rot. Bonds4

About [(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate

[(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate (PubChem CID 177479123) has the molecular formula C30H39NO3 and a molecular weight of 461.65 g/mol. Its IUPAC name is [(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate.

Molecular Properties

Compound Name[(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate
PubChem CID177479123
Molecular FormulaC30H39NO3
Molecular Weight461.65 g/mol
Exact Mass461.29
IUPAC Name[(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate
SMILESC=C1CC[C@@H]2CCC3=C([C@@H](C/C(C)=C/[C@@H](OC(C)=O)C1)N(CCc1ccccc1)C3=O)C2(C)C
InChIInChI=1S/C30H39NO3/c1-20-11-12-24-13-14-26-28(30(24,4)5)27(19-21(2)18-25(17-20)34-22(3)32)31(29(26)33)16-15-23-9-7-6-8-10-23/h6-10,18,24-25,27H,1,11-17,19H2,2-5H3/b21-18+/t24-,25+,27-/m1/s1
InChIKeyAGXKIDXHFLZERW-YAHIAUFPSA-N
XLogP6.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate with MolForge

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Related Compounds

[(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
(1R,3E,5S,10R)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one
CID 11683182
Torrubiellutin B
CID 44204010
(1S,3E,5R,10S)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one
CID 163188523
[(3S,6E,8R,9S,10Z,12S,13R,14S,15S)-9-acetyloxy-3-benzyl-4,8,10,12,14,15-hexamethyl-2,5-dioxo-1-oxa-4-azacyclopentadeca-6,10-dien-13-yl] acetate
CID 169491497
ethyl 2-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]cyclohexene-1-carboxylate
CID 166447632
[(3S,8R,9S,12S,13R,14S,15S)-9-acetyloxy-3-benzyl-4,8,10,12,14,15-hexamethyl-2,5-dioxo-1-oxa-4-azacyclopentadeca-6,10-dien-13-yl] acetate
CID 163046080
methyl (4aR,7aS)-1-methyl-2-oxo-7-phenyl-7,7a-dihydro-4aH-cyclopenta[b]pyridine-5-carboxylate
CID 10891344
Benzyl 4-[[2,2-dimethyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,3-dien-1-yl)butanoyl]-methylamino]-2-ethylbutanoate
CID 138532100
Ethyl 3-(dimethylamino)-2-phenylcyclohexene-1-carboxylate
CID 153806596
2-(1,3-Dioxo-4,5,6,7-tetrahydroisoindol-2-yl)ethyl 2,2-dimethyl-6-phenyloctanoate
CID 163686928
Ethyl 2-decyl-1-methyl-6-oxo-4-phenylpyridine-3-carboxylate
CID 175291999

Frequently Asked Questions

What is the IUPAC name of [(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate?
The IUPAC name of [(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate (CID 177479123) is [(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate.
What is the SMILES notation for [(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate?
The canonical SMILES for [(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate is C=C1CC[C@@H]2CCC3=C([C@@H](C/C(C)=C/[C@@H](OC(C)=O)C1)N(CCc1ccccc1)C3=O)C2(C)C.
What is the InChIKey of [(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate?
The InChIKey is AGXKIDXHFLZERW-YAHIAUFPSA-N. The full InChI is InChI=1S/C30H39NO3/c1-20-11-12-24-13-14-26-28(30(24,4)5)27(19-21(2)18-25(17-20)34-22(3)32)31(29(26)33)16-15-23-9-7-6-8-10-23/h6-10,18,24-25,27H,1,11-17,19H2,2-5H3/b21-18+/t24-,25+,27-/m1/s1.
What are the key properties of [(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate?
[(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate has a molecular weight of 461.65 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate is sourced from PubChem (CID 177479123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).