[(2R,7R)-7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] acetate

C22H38O2 — CID 57179346

IUPAC[(2R,7R)-7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] acetate
SMILESCCCCCC[C@@H]1CCC2C(CCC3C[C@H](OC(C)=O)CCC32)C1
InChIInChI=1S/C22H38O2/c1-3-4-5-6-7-17-8-12-21-18(14-17)9-10-19-15-20(24-16(2)23)11-13-22(19)21/h17-22H,3-15H2,1-2H3/t17-,18?,19?,20-,21?,22?/m1/s1
InChIKeyPYQAODUJXXYMCP-LQWCFEFYSA-N
MW334.54 g/mol
LogP6.13
Rot. Bonds6

About [(2R,7R)-7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] acetate

[(2R,7R)-7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] acetate (PubChem CID 57179346) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is [(2R,7R)-7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] acetate.

Molecular Properties

Compound Name[(2R,7R)-7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] acetate
PubChem CID57179346
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name[(2R,7R)-7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] acetate
SMILESCCCCCC[C@@H]1CCC2C(CCC3C[C@H](OC(C)=O)CCC32)C1
InChIInChI=1S/C22H38O2/c1-3-4-5-6-7-17-8-12-21-18(14-17)9-10-19-15-20(24-16(2)23)11-13-22(19)21/h17-22H,3-15H2,1-2H3/t17-,18?,19?,20-,21?,22?/m1/s1
InChIKeyPYQAODUJXXYMCP-LQWCFEFYSA-N
XLogP6.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2R,7R)-7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] 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 [(2R,7R)-7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] acetate?
The IUPAC name of [(2R,7R)-7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] acetate (CID 57179346) is [(2R,7R)-7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] acetate.
What is the SMILES notation for [(2R,7R)-7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] acetate?
The canonical SMILES for [(2R,7R)-7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] acetate is CCCCCC[C@@H]1CCC2C(CCC3C[C@H](OC(C)=O)CCC32)C1.
What is the InChIKey of [(2R,7R)-7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] acetate?
The InChIKey is PYQAODUJXXYMCP-LQWCFEFYSA-N. The full InChI is InChI=1S/C22H38O2/c1-3-4-5-6-7-17-8-12-21-18(14-17)9-10-19-15-20(24-16(2)23)11-13-22(19)21/h17-22H,3-15H2,1-2H3/t17-,18?,19?,20-,21?,22?/m1/s1.
What are the key properties of [(2R,7R)-7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] acetate?
[(2R,7R)-7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] acetate has a molecular weight of 334.54 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,7R)-7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] acetate is sourced from PubChem (CID 57179346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).