[(1R,4aR,4bS,8aR,10aR)-7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl]methyl acetate

C22H32O3 — CID 11210127

IUPAC[(1R,4aR,4bS,8aR,10aR)-7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
SMILESC=CC1=C(C)[C@@H]2CC(=O)[C@H]3[C@](C)(COC(C)=O)CCC[C@]3(C)[C@H]2CC1
InChIInChI=1S/C22H32O3/c1-6-16-8-9-18-17(14(16)2)12-19(24)20-21(4,13-25-15(3)23)10-7-11-22(18,20)5/h6,17-18,20H,1,7-13H2,2-5H3/t17-,18-,20-,21-,22+/m0/s1
InChIKeyJYJGTUSFOKBNMA-OOOLTRJPSA-N
MW344.50 g/mol
LogP4.86
Rot. Bonds3

About [(1R,4aR,4bS,8aR,10aR)-7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl]methyl acetate

[(1R,4aR,4bS,8aR,10aR)-7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl]methyl acetate (PubChem CID 11210127) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is [(1R,4aR,4bS,8aR,10aR)-7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,4aR,4bS,8aR,10aR)-7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
PubChem CID11210127
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name[(1R,4aR,4bS,8aR,10aR)-7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
SMILESC=CC1=C(C)[C@@H]2CC(=O)[C@H]3[C@](C)(COC(C)=O)CCC[C@]3(C)[C@H]2CC1
InChIInChI=1S/C22H32O3/c1-6-16-8-9-18-17(14(16)2)12-19(24)20-21(4,13-25-15(3)23)10-7-11-22(18,20)5/h6,17-18,20H,1,7-13H2,2-5H3/t17-,18-,20-,21-,22+/m0/s1
InChIKeyJYJGTUSFOKBNMA-OOOLTRJPSA-N
XLogP4.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,4aR,4bS,8aR,10aR)-7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-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,4aR,4bS,8aR,10aR)-7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl]methyl acetate?
The IUPAC name of [(1R,4aR,4bS,8aR,10aR)-7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl]methyl acetate (CID 11210127) is [(1R,4aR,4bS,8aR,10aR)-7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl]methyl acetate.
What is the SMILES notation for [(1R,4aR,4bS,8aR,10aR)-7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl]methyl acetate?
The canonical SMILES for [(1R,4aR,4bS,8aR,10aR)-7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl]methyl acetate is C=CC1=C(C)[C@@H]2CC(=O)[C@H]3[C@](C)(COC(C)=O)CCC[C@]3(C)[C@H]2CC1.
What is the InChIKey of [(1R,4aR,4bS,8aR,10aR)-7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl]methyl acetate?
The InChIKey is JYJGTUSFOKBNMA-OOOLTRJPSA-N. The full InChI is InChI=1S/C22H32O3/c1-6-16-8-9-18-17(14(16)2)12-19(24)20-21(4,13-25-15(3)23)10-7-11-22(18,20)5/h6,17-18,20H,1,7-13H2,2-5H3/t17-,18-,20-,21-,22+/m0/s1.
What are the key properties of [(1R,4aR,4bS,8aR,10aR)-7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl]methyl acetate?
[(1R,4aR,4bS,8aR,10aR)-7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl]methyl acetate has a molecular weight of 344.50 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aR,4bS,8aR,10aR)-7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl]methyl acetate is sourced from PubChem (CID 11210127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).