[(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-hydroxy-5,6,7,8,9,10-hexahydrophenanthren-8a-yl] acetate;hydrochloride

C20H30ClNO3 — CID 67782911

IUPAC[(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-hydroxy-5,6,7,8,9,10-hexahydrophenanthren-8a-yl] acetate;hydrochloride
SMILESCC(=O)O[C@@]12CCCC[C@]1(CCN(C)C)c1cc(O)ccc1CC2.Cl
InChIInChI=1S/C20H29NO3.ClH/c1-15(22)24-20-10-5-4-9-19(20,12-13-21(2)3)18-14-17(23)7-6-16(18)8-11-20;/h6-7,14,23H,4-5,8-13H2,1-3H3;1H/t19-,20+;/m0./s1
InChIKeyVHZWOMKLKDGKAI-CMXBXVFLSA-N
MW367.92 g/mol
LogP3.83
Rot. Bonds4

About [(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-hydroxy-5,6,7,8,9,10-hexahydrophenanthren-8a-yl] acetate;hydrochloride

[(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-hydroxy-5,6,7,8,9,10-hexahydrophenanthren-8a-yl] acetate;hydrochloride (PubChem CID 67782911) has the molecular formula C20H30ClNO3 and a molecular weight of 367.92 g/mol. Its IUPAC name is [(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-hydroxy-5,6,7,8,9,10-hexahydrophenanthren-8a-yl] acetate;hydrochloride.

Molecular Properties

Compound Name[(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-hydroxy-5,6,7,8,9,10-hexahydrophenanthren-8a-yl] acetate;hydrochloride
PubChem CID67782911
Molecular FormulaC20H30ClNO3
Molecular Weight367.92 g/mol
Exact Mass367.19
IUPAC Name[(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-hydroxy-5,6,7,8,9,10-hexahydrophenanthren-8a-yl] acetate;hydrochloride
SMILESCC(=O)O[C@@]12CCCC[C@]1(CCN(C)C)c1cc(O)ccc1CC2.Cl
InChIInChI=1S/C20H29NO3.ClH/c1-15(22)24-20-10-5-4-9-19(20,12-13-21(2)3)18-14-17(23)7-6-16(18)8-11-20;/h6-7,14,23H,4-5,8-13H2,1-3H3;1H/t19-,20+;/m0./s1
InChIKeyVHZWOMKLKDGKAI-CMXBXVFLSA-N
XLogP3.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.92
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-hydroxy-5,6,7,8,9,10-hexahydrophenanthren-8a-yl] acetate;hydrochloride 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 [(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-hydroxy-5,6,7,8,9,10-hexahydrophenanthren-8a-yl] acetate;hydrochloride?
The IUPAC name of [(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-hydroxy-5,6,7,8,9,10-hexahydrophenanthren-8a-yl] acetate;hydrochloride (CID 67782911) is [(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-hydroxy-5,6,7,8,9,10-hexahydrophenanthren-8a-yl] acetate;hydrochloride.
What is the SMILES notation for [(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-hydroxy-5,6,7,8,9,10-hexahydrophenanthren-8a-yl] acetate;hydrochloride?
The canonical SMILES for [(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-hydroxy-5,6,7,8,9,10-hexahydrophenanthren-8a-yl] acetate;hydrochloride is CC(=O)O[C@@]12CCCC[C@]1(CCN(C)C)c1cc(O)ccc1CC2.Cl.
What is the InChIKey of [(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-hydroxy-5,6,7,8,9,10-hexahydrophenanthren-8a-yl] acetate;hydrochloride?
The InChIKey is VHZWOMKLKDGKAI-CMXBXVFLSA-N. The full InChI is InChI=1S/C20H29NO3.ClH/c1-15(22)24-20-10-5-4-9-19(20,12-13-21(2)3)18-14-17(23)7-6-16(18)8-11-20;/h6-7,14,23H,4-5,8-13H2,1-3H3;1H/t19-,20+;/m0./s1.
What are the key properties of [(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-hydroxy-5,6,7,8,9,10-hexahydrophenanthren-8a-yl] acetate;hydrochloride?
[(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-hydroxy-5,6,7,8,9,10-hexahydrophenanthren-8a-yl] acetate;hydrochloride has a molecular weight of 367.92 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-hydroxy-5,6,7,8,9,10-hexahydrophenanthren-8a-yl] acetate;hydrochloride is sourced from PubChem (CID 67782911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).