[(1S)-1-(2,4b,7,10a-tetramethyl-1-oxo-4a,5,6,8a,9,10-hexahydrophenanthren-2-yl)ethyl] acetate

C22H32O3 — CID 54034415

IUPAC[(1S)-1-(2,4b,7,10a-tetramethyl-1-oxo-4a,5,6,8a,9,10-hexahydrophenanthren-2-yl)ethyl] acetate
SMILESCC(=O)O[C@@H](C)C1(C)C=CC2C(C)(CCC3C=C(C)CCC32C)C1=O
InChIInChI=1S/C22H32O3/c1-14-7-10-21(5)17(13-14)8-11-22(6)18(21)9-12-20(4,19(22)24)15(2)25-16(3)23/h9,12-13,15,17-18H,7-8,10-11H2,1-6H3/t15-,17?,18?,20?,21?,22?/m0/s1
InChIKeyLHWUIASQCKXIGY-FISFCSFISA-N
MW344.50 g/mol
LogP4.86
Rot. Bonds2

About [(1S)-1-(2,4b,7,10a-tetramethyl-1-oxo-4a,5,6,8a,9,10-hexahydrophenanthren-2-yl)ethyl] acetate

[(1S)-1-(2,4b,7,10a-tetramethyl-1-oxo-4a,5,6,8a,9,10-hexahydrophenanthren-2-yl)ethyl] acetate (PubChem CID 54034415) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is [(1S)-1-(2,4b,7,10a-tetramethyl-1-oxo-4a,5,6,8a,9,10-hexahydrophenanthren-2-yl)ethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-(2,4b,7,10a-tetramethyl-1-oxo-4a,5,6,8a,9,10-hexahydrophenanthren-2-yl)ethyl] acetate
PubChem CID54034415
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name[(1S)-1-(2,4b,7,10a-tetramethyl-1-oxo-4a,5,6,8a,9,10-hexahydrophenanthren-2-yl)ethyl] acetate
SMILESCC(=O)O[C@@H](C)C1(C)C=CC2C(C)(CCC3C=C(C)CCC32C)C1=O
InChIInChI=1S/C22H32O3/c1-14-7-10-21(5)17(13-14)8-11-22(6)18(21)9-12-20(4,19(22)24)15(2)25-16(3)23/h9,12-13,15,17-18H,7-8,10-11H2,1-6H3/t15-,17?,18?,20?,21?,22?/m0/s1
InChIKeyLHWUIASQCKXIGY-FISFCSFISA-N
XLogP4.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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

Computed Properties (RDKit)

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

Analyze [(1S)-1-(2,4b,7,10a-tetramethyl-1-oxo-4a,5,6,8a,9,10-hexahydrophenanthren-2-yl)ethyl] acetate with MolForge

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

Launch Full Analysis

Related Compounds

Dehydropregnenolone acetate
CID 92855
Cholesteryl Linoleate
CID 5287939
Cholesteryl Oleate
CID 5283632
Ethyl abietate
CID 61182
3beta-Acetoxyandrost-5-en-17-one
CID 14709
Pregnenolone Acetate
CID 2723722
Momilactone A
CID 162644
Cholesteryl linolenate
CID 6436907
3-Oxo-7,15-pimaradien-19,6-olide
CID 18336661
20:3 Cholesteryl ester
CID 14274976
20-Oxopregn-5-en-3-yl acetate
CID 15686
Dehydroepiandrosterone enanthate
CID 163331

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2,4b,7,10a-tetramethyl-1-oxo-4a,5,6,8a,9,10-hexahydrophenanthren-2-yl)ethyl] acetate?
The IUPAC name of [(1S)-1-(2,4b,7,10a-tetramethyl-1-oxo-4a,5,6,8a,9,10-hexahydrophenanthren-2-yl)ethyl] acetate (CID 54034415) is [(1S)-1-(2,4b,7,10a-tetramethyl-1-oxo-4a,5,6,8a,9,10-hexahydrophenanthren-2-yl)ethyl] acetate.
What is the SMILES notation for [(1S)-1-(2,4b,7,10a-tetramethyl-1-oxo-4a,5,6,8a,9,10-hexahydrophenanthren-2-yl)ethyl] acetate?
The canonical SMILES for [(1S)-1-(2,4b,7,10a-tetramethyl-1-oxo-4a,5,6,8a,9,10-hexahydrophenanthren-2-yl)ethyl] acetate is CC(=O)O[C@@H](C)C1(C)C=CC2C(C)(CCC3C=C(C)CCC32C)C1=O.
What is the InChIKey of [(1S)-1-(2,4b,7,10a-tetramethyl-1-oxo-4a,5,6,8a,9,10-hexahydrophenanthren-2-yl)ethyl] acetate?
The InChIKey is LHWUIASQCKXIGY-FISFCSFISA-N. The full InChI is InChI=1S/C22H32O3/c1-14-7-10-21(5)17(13-14)8-11-22(6)18(21)9-12-20(4,19(22)24)15(2)25-16(3)23/h9,12-13,15,17-18H,7-8,10-11H2,1-6H3/t15-,17?,18?,20?,21?,22?/m0/s1.
What are the key properties of [(1S)-1-(2,4b,7,10a-tetramethyl-1-oxo-4a,5,6,8a,9,10-hexahydrophenanthren-2-yl)ethyl] acetate?
[(1S)-1-(2,4b,7,10a-tetramethyl-1-oxo-4a,5,6,8a,9,10-hexahydrophenanthren-2-yl)ethyl] acetate has a molecular weight of 344.50 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2,4b,7,10a-tetramethyl-1-oxo-4a,5,6,8a,9,10-hexahydrophenanthren-2-yl)ethyl] acetate is sourced from PubChem (CID 54034415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).