[(1S,3S,4S,7E,11E,13R,16S)-4-acetyl-16-(ethylaminomethyl)-7,11-dimethyl-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl] acetate

C24H37NO5 — CID 23427380

IUPAC[(1S,3S,4S,7E,11E,13R,16S)-4-acetyl-16-(ethylaminomethyl)-7,11-dimethyl-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl] acetate
SMILESCCNC[C@H]1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CC[C@H](C(C)=O)[C@@H](OC(C)=O)C[C@H]21
InChIInChI=1S/C24H37NO5/c1-6-25-14-21-20-13-23(29-18(5)27)19(17(4)26)11-10-15(2)8-7-9-16(3)12-22(20)30-24(21)28/h8,12,19-23,25H,6-7,9-11,13-14H2,1-5H3/b15-8+,16-12+/t19-,20+,21-,22+,23+/m1/s1
InChIKeySHOIKWIJRWUSFP-YHPKHUIUSA-N
MW419.56 g/mol
LogP3.75
Rot. Bonds5

About [(1S,3S,4S,7E,11E,13R,16S)-4-acetyl-16-(ethylaminomethyl)-7,11-dimethyl-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl] acetate

[(1S,3S,4S,7E,11E,13R,16S)-4-acetyl-16-(ethylaminomethyl)-7,11-dimethyl-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl] acetate (PubChem CID 23427380) has the molecular formula C24H37NO5 and a molecular weight of 419.56 g/mol. Its IUPAC name is [(1S,3S,4S,7E,11E,13R,16S)-4-acetyl-16-(ethylaminomethyl)-7,11-dimethyl-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,4S,7E,11E,13R,16S)-4-acetyl-16-(ethylaminomethyl)-7,11-dimethyl-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl] acetate
PubChem CID23427380
Molecular FormulaC24H37NO5
Molecular Weight419.56 g/mol
Exact Mass419.27
IUPAC Name[(1S,3S,4S,7E,11E,13R,16S)-4-acetyl-16-(ethylaminomethyl)-7,11-dimethyl-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl] acetate
SMILESCCNC[C@H]1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CC[C@H](C(C)=O)[C@@H](OC(C)=O)C[C@H]21
InChIInChI=1S/C24H37NO5/c1-6-25-14-21-20-13-23(29-18(5)27)19(17(4)26)11-10-15(2)8-7-9-16(3)12-22(20)30-24(21)28/h8,12,19-23,25H,6-7,9-11,13-14H2,1-5H3/b15-8+,16-12+/t19-,20+,21-,22+,23+/m1/s1
InChIKeySHOIKWIJRWUSFP-YHPKHUIUSA-N
XLogP3.75
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,3S,4S,7E,11E,13R,16S)-4-acetyl-16-(ethylaminomethyl)-7,11-dimethyl-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S,7E,11E,13R,16S)-4-acetyl-16-(ethylaminomethyl)-7,11-dimethyl-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl] acetate?
The IUPAC name of [(1S,3S,4S,7E,11E,13R,16S)-4-acetyl-16-(ethylaminomethyl)-7,11-dimethyl-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl] acetate (CID 23427380) is [(1S,3S,4S,7E,11E,13R,16S)-4-acetyl-16-(ethylaminomethyl)-7,11-dimethyl-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl] acetate.
What is the SMILES notation for [(1S,3S,4S,7E,11E,13R,16S)-4-acetyl-16-(ethylaminomethyl)-7,11-dimethyl-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl] acetate?
The canonical SMILES for [(1S,3S,4S,7E,11E,13R,16S)-4-acetyl-16-(ethylaminomethyl)-7,11-dimethyl-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl] acetate is CCNC[C@H]1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CC[C@H](C(C)=O)[C@@H](OC(C)=O)C[C@H]21.
What is the InChIKey of [(1S,3S,4S,7E,11E,13R,16S)-4-acetyl-16-(ethylaminomethyl)-7,11-dimethyl-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl] acetate?
The InChIKey is SHOIKWIJRWUSFP-YHPKHUIUSA-N. The full InChI is InChI=1S/C24H37NO5/c1-6-25-14-21-20-13-23(29-18(5)27)19(17(4)26)11-10-15(2)8-7-9-16(3)12-22(20)30-24(21)28/h8,12,19-23,25H,6-7,9-11,13-14H2,1-5H3/b15-8+,16-12+/t19-,20+,21-,22+,23+/m1/s1.
What are the key properties of [(1S,3S,4S,7E,11E,13R,16S)-4-acetyl-16-(ethylaminomethyl)-7,11-dimethyl-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl] acetate?
[(1S,3S,4S,7E,11E,13R,16S)-4-acetyl-16-(ethylaminomethyl)-7,11-dimethyl-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl] acetate has a molecular weight of 419.56 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S,7E,11E,13R,16S)-4-acetyl-16-(ethylaminomethyl)-7,11-dimethyl-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl] acetate is sourced from PubChem (CID 23427380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).