[(1R,2R,6R,8R,13S,14S,17S)-4,4,9,9-tetramethyl-18,19-dimethylidene-15-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-13-yl]methyl acetate

C26H36O5 — CID 134372075

IUPAC[(1R,2R,6R,8R,13S,14S,17S)-4,4,9,9-tetramethyl-18,19-dimethylidene-15-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-13-yl]methyl acetate
SMILESC=C1C(=C)[C@@]23[C@@H]4OC(C)(C)O[C@@H]2C[C@@H]2C(C)(C)CCC[C@@]2(COC(C)=O)[C@@H]3C(=O)C[C@@H]14
InChIInChI=1S/C26H36O5/c1-14-15(2)26-20-12-19-23(4,5)9-8-10-25(19,13-29-16(3)27)21(26)18(28)11-17(14)22(26)31-24(6,7)30-20/h17,19-22H,1-2,8-13H2,3-7H3/t17-,19+,20+,21-,22+,25-,26+/m0/s1
InChIKeyNZQAJPFODKFTDE-CAPIZUEHSA-N
MW428.57 g/mol
LogP4.60
Rot. Bonds2

About [(1R,2R,6R,8R,13S,14S,17S)-4,4,9,9-tetramethyl-18,19-dimethylidene-15-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-13-yl]methyl acetate

[(1R,2R,6R,8R,13S,14S,17S)-4,4,9,9-tetramethyl-18,19-dimethylidene-15-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-13-yl]methyl acetate (PubChem CID 134372075) has the molecular formula C26H36O5 and a molecular weight of 428.57 g/mol. Its IUPAC name is [(1R,2R,6R,8R,13S,14S,17S)-4,4,9,9-tetramethyl-18,19-dimethylidene-15-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-13-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,6R,8R,13S,14S,17S)-4,4,9,9-tetramethyl-18,19-dimethylidene-15-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-13-yl]methyl acetate
PubChem CID134372075
Molecular FormulaC26H36O5
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Name[(1R,2R,6R,8R,13S,14S,17S)-4,4,9,9-tetramethyl-18,19-dimethylidene-15-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-13-yl]methyl acetate
SMILESC=C1C(=C)[C@@]23[C@@H]4OC(C)(C)O[C@@H]2C[C@@H]2C(C)(C)CCC[C@@]2(COC(C)=O)[C@@H]3C(=O)C[C@@H]14
InChIInChI=1S/C26H36O5/c1-14-15(2)26-20-12-19-23(4,5)9-8-10-25(19,13-29-16(3)27)21(26)18(28)11-17(14)22(26)31-24(6,7)30-20/h17,19-22H,1-2,8-13H2,3-7H3/t17-,19+,20+,21-,22+,25-,26+/m0/s1
InChIKeyNZQAJPFODKFTDE-CAPIZUEHSA-N
XLogP4.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,2R,6R,8R,13S,14S,17S)-4,4,9,9-tetramethyl-18,19-dimethylidene-15-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-13-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,8R,13S,14S,17S)-4,4,9,9-tetramethyl-18,19-dimethylidene-15-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-13-yl]methyl acetate?
The IUPAC name of [(1R,2R,6R,8R,13S,14S,17S)-4,4,9,9-tetramethyl-18,19-dimethylidene-15-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-13-yl]methyl acetate (CID 134372075) is [(1R,2R,6R,8R,13S,14S,17S)-4,4,9,9-tetramethyl-18,19-dimethylidene-15-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-13-yl]methyl acetate.
What is the SMILES notation for [(1R,2R,6R,8R,13S,14S,17S)-4,4,9,9-tetramethyl-18,19-dimethylidene-15-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-13-yl]methyl acetate?
The canonical SMILES for [(1R,2R,6R,8R,13S,14S,17S)-4,4,9,9-tetramethyl-18,19-dimethylidene-15-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-13-yl]methyl acetate is C=C1C(=C)[C@@]23[C@@H]4OC(C)(C)O[C@@H]2C[C@@H]2C(C)(C)CCC[C@@]2(COC(C)=O)[C@@H]3C(=O)C[C@@H]14.
What is the InChIKey of [(1R,2R,6R,8R,13S,14S,17S)-4,4,9,9-tetramethyl-18,19-dimethylidene-15-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-13-yl]methyl acetate?
The InChIKey is NZQAJPFODKFTDE-CAPIZUEHSA-N. The full InChI is InChI=1S/C26H36O5/c1-14-15(2)26-20-12-19-23(4,5)9-8-10-25(19,13-29-16(3)27)21(26)18(28)11-17(14)22(26)31-24(6,7)30-20/h17,19-22H,1-2,8-13H2,3-7H3/t17-,19+,20+,21-,22+,25-,26+/m0/s1.
What are the key properties of [(1R,2R,6R,8R,13S,14S,17S)-4,4,9,9-tetramethyl-18,19-dimethylidene-15-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-13-yl]methyl acetate?
[(1R,2R,6R,8R,13S,14S,17S)-4,4,9,9-tetramethyl-18,19-dimethylidene-15-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-13-yl]methyl acetate has a molecular weight of 428.57 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R,8R,13S,14S,17S)-4,4,9,9-tetramethyl-18,19-dimethylidene-15-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-13-yl]methyl acetate is sourced from PubChem (CID 134372075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).