2-(dimethylamino)ethyl (2Z)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate;hydrochloride

C24H40ClNO4 — CID 20839036

IUPAC2-(dimethylamino)ethyl (2Z)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate;hydrochloride
SMILESC[C@H]1/C(=C\C(=O)OCCN(C)C)CC[C@H]2[C@H]1C(=O)C[C@H]1C(C)(C)[C@@H](O)CC[C@]21C.Cl
InChIInChI=1S/C24H39NO4.ClH/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4;/h13,15,17,19-20,22,27H,7-12,14H2,1-6H3;1H/b16-13-;/t15-,17-,19-,20-,22-,24+;/m0./s1
InChIKeyUQNFMXUHEOLGBU-BQAWOXABSA-N
MW442.04 g/mol
LogP3.88
Rot. Bonds4

About 2-(dimethylamino)ethyl (2Z)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate;hydrochloride

2-(dimethylamino)ethyl (2Z)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate;hydrochloride (PubChem CID 20839036) has the molecular formula C24H40ClNO4 and a molecular weight of 442.04 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl (2Z)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate;hydrochloride.

Molecular Properties

Compound Name2-(dimethylamino)ethyl (2Z)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate;hydrochloride
PubChem CID20839036
Molecular FormulaC24H40ClNO4
Molecular Weight442.04 g/mol
Exact Mass441.26
IUPAC Name2-(dimethylamino)ethyl (2Z)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate;hydrochloride
SMILESC[C@H]1/C(=C\C(=O)OCCN(C)C)CC[C@H]2[C@H]1C(=O)C[C@H]1C(C)(C)[C@@H](O)CC[C@]21C.Cl
InChIInChI=1S/C24H39NO4.ClH/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4;/h13,15,17,19-20,22,27H,7-12,14H2,1-6H3;1H/b16-13-;/t15-,17-,19-,20-,22-,24+;/m0./s1
InChIKeyUQNFMXUHEOLGBU-BQAWOXABSA-N
XLogP3.88
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.04
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(dimethylamino)ethyl (2Z)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]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 2-(dimethylamino)ethyl (2Z)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate;hydrochloride?
The IUPAC name of 2-(dimethylamino)ethyl (2Z)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate;hydrochloride (CID 20839036) is 2-(dimethylamino)ethyl (2Z)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate;hydrochloride.
What is the SMILES notation for 2-(dimethylamino)ethyl (2Z)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate;hydrochloride?
The canonical SMILES for 2-(dimethylamino)ethyl (2Z)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate;hydrochloride is C[C@H]1/C(=C\C(=O)OCCN(C)C)CC[C@H]2[C@H]1C(=O)C[C@H]1C(C)(C)[C@@H](O)CC[C@]21C.Cl.
What is the InChIKey of 2-(dimethylamino)ethyl (2Z)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate;hydrochloride?
The InChIKey is UQNFMXUHEOLGBU-BQAWOXABSA-N. The full InChI is InChI=1S/C24H39NO4.ClH/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4;/h13,15,17,19-20,22,27H,7-12,14H2,1-6H3;1H/b16-13-;/t15-,17-,19-,20-,22-,24+;/m0./s1.
What are the key properties of 2-(dimethylamino)ethyl (2Z)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate;hydrochloride?
2-(dimethylamino)ethyl (2Z)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate;hydrochloride has a molecular weight of 442.04 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl (2Z)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate;hydrochloride is sourced from PubChem (CID 20839036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).