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

C22H31NO3 — CID 24762832

IUPAC[(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-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)NC3=O)C2(C)C
InChIInChI=1S/C22H31NO3/c1-13-6-7-16-8-9-18-20(22(16,4)5)19(23-21(18)25)12-14(2)11-17(10-13)26-15(3)24/h11,16-17,19H,1,6-10,12H2,2-5H3,(H,23,25)/b14-11+/t16-,17+,19-/m1/s1
InChIKeyXUQXKZLEWMASSE-GLHMNVQHSA-N
MW357.49 g/mol
LogP4.23
Rot. Bonds1

About [(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-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-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate (PubChem CID 24762832) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is [(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-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-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate
PubChem CID24762832
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name[(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-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)NC3=O)C2(C)C
InChIInChI=1S/C22H31NO3/c1-13-6-7-16-8-9-18-20(22(16,4)5)19(23-21(18)25)12-14(2)11-17(10-13)26-15(3)24/h11,16-17,19H,1,6-10,12H2,2-5H3,(H,23,25)/b14-11+/t16-,17+,19-/m1/s1
InChIKeyXUQXKZLEWMASSE-GLHMNVQHSA-N
XLogP4.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
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-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate with MolForge

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Related Compounds

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CID 24762910
methyl 2-[(5S,6R,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1H-indol-5-yl]prop-2-enoate
CID 166628746
methyl 2-[(5R,6S,7aS)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1H-indol-5-yl]prop-2-enoate
CID 166629379
[(1S,3E,5S,10R)-1-hydroxy-3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate
CID 24762992
(3aS,6E,10E,11aR)-10-methyl-3-methylidene-2-oxo-N-propyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide
CID 24944964
[(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate
CID 58297728
(3aR,11aR)-10-methyl-3-methylidene-2-oxo-N-propyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide
CID 68910899
10-methyl-3-methylidene-2-oxo-N-propyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide
CID 69176230
(3aR,6Z,10E,11aR)-10-methyl-3-methylidene-2-oxo-N-propyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide
CID 87620605
(3aS,11aR)-10-methyl-3-methylidene-2-oxo-N-propyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide
CID 90824930
(3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-propyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide
CID 140523954
[5-Acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate
CID 5257070

Frequently Asked Questions

What is the IUPAC name of [(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-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-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate (CID 24762832) is [(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-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-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-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)NC3=O)C2(C)C.
What is the InChIKey of [(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate?
The InChIKey is XUQXKZLEWMASSE-GLHMNVQHSA-N. The full InChI is InChI=1S/C22H31NO3/c1-13-6-7-16-8-9-18-20(22(16,4)5)19(23-21(18)25)12-14(2)11-17(10-13)26-15(3)24/h11,16-17,19H,1,6-10,12H2,2-5H3,(H,23,25)/b14-11+/t16-,17+,19-/m1/s1.
What are the key properties of [(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-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-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate has a molecular weight of 357.49 g/mol, XLogP of 4.23, 1 rotatable bonds, 1 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-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate is sourced from PubChem (CID 24762832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).