(3R,5S,8R,9S,10S,13S,14S,17Z)-17-[2-(dimethylamino)ethoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol;hydrochloride

C23H41ClN2O2 — CID 54603452

IUPAC(3R,5S,8R,9S,10S,13S,14S,17Z)-17-[2-(dimethylamino)ethoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol;hydrochloride
SMILESCN(C)CCO/N=C1/CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.Cl
InChIInChI=1S/C23H40N2O2.ClH/c1-22-11-9-17(26)15-16(22)5-6-18-19-7-8-21(24-27-14-13-25(3)4)23(19,2)12-10-20(18)22;/h16-20,26H,5-15H2,1-4H3;1H/b24-21-;/t16-,17+,18-,19-,20-,22-,23-;/m0./s1
InChIKeyIWRGKVPCEWKSON-IMSXQODCSA-N
MW413.05 g/mol
LogP4.75
Rot. Bonds4

About (3R,5S,8R,9S,10S,13S,14S,17Z)-17-[2-(dimethylamino)ethoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol;hydrochloride

(3R,5S,8R,9S,10S,13S,14S,17Z)-17-[2-(dimethylamino)ethoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol;hydrochloride (PubChem CID 54603452) has the molecular formula C23H41ClN2O2 and a molecular weight of 413.05 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S,17Z)-17-[2-(dimethylamino)ethoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol;hydrochloride.

Molecular Properties

Compound Name(3R,5S,8R,9S,10S,13S,14S,17Z)-17-[2-(dimethylamino)ethoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol;hydrochloride
PubChem CID54603452
Molecular FormulaC23H41ClN2O2
Molecular Weight413.05 g/mol
Exact Mass412.29
IUPAC Name(3R,5S,8R,9S,10S,13S,14S,17Z)-17-[2-(dimethylamino)ethoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol;hydrochloride
SMILESCN(C)CCO/N=C1/CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.Cl
InChIInChI=1S/C23H40N2O2.ClH/c1-22-11-9-17(26)15-16(22)5-6-18-19-7-8-21(24-27-14-13-25(3)4)23(19,2)12-10-20(18)22;/h16-20,26H,5-15H2,1-4H3;1H/b24-21-;/t16-,17+,18-,19-,20-,22-,23-;/m0./s1
InChIKeyIWRGKVPCEWKSON-IMSXQODCSA-N
XLogP4.75
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.05
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R,5S,8R,9S,10S,13S,14S,17Z)-17-[2-(dimethylamino)ethoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol;hydrochloride with MolForge

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Related Compounds

(5S,17E)-17-[2-(dimethylamino)ethoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 117066244
(3S,5S,8S,9R,10S,13S,14S,17E)-17-[(Z)-[(3S,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 99572414
(3S,8R,9S,10S,13S,14S)-17-hydrazinylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 123497136
acetylene;ethane;(17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 166083324
(3R,5S,8R,9S,10S,13S,14S,17Z)-17-[5-(7-amino-2-methylidenechromen-4-yl)pentoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 172947651
[(E)-[(3R,5S,8S,9S,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]urea
CID 172972320
[(3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)amino]urea
CID 3733301
(3R,5R,10R,13R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 164643675
(3R,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 2825511
(9S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 163897462
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7056472
(3R,5S,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 25322973

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,13S,14S,17Z)-17-[2-(dimethylamino)ethoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol;hydrochloride?
The IUPAC name of (3R,5S,8R,9S,10S,13S,14S,17Z)-17-[2-(dimethylamino)ethoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol;hydrochloride (CID 54603452) is (3R,5S,8R,9S,10S,13S,14S,17Z)-17-[2-(dimethylamino)ethoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol;hydrochloride.
What is the SMILES notation for (3R,5S,8R,9S,10S,13S,14S,17Z)-17-[2-(dimethylamino)ethoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol;hydrochloride?
The canonical SMILES for (3R,5S,8R,9S,10S,13S,14S,17Z)-17-[2-(dimethylamino)ethoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol;hydrochloride is CN(C)CCO/N=C1/CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.
What is the InChIKey of (3R,5S,8R,9S,10S,13S,14S,17Z)-17-[2-(dimethylamino)ethoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol;hydrochloride?
The InChIKey is IWRGKVPCEWKSON-IMSXQODCSA-N. The full InChI is InChI=1S/C23H40N2O2.ClH/c1-22-11-9-17(26)15-16(22)5-6-18-19-7-8-21(24-27-14-13-25(3)4)23(19,2)12-10-20(18)22;/h16-20,26H,5-15H2,1-4H3;1H/b24-21-;/t16-,17+,18-,19-,20-,22-,23-;/m0./s1.
What are the key properties of (3R,5S,8R,9S,10S,13S,14S,17Z)-17-[2-(dimethylamino)ethoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol;hydrochloride?
(3R,5S,8R,9S,10S,13S,14S,17Z)-17-[2-(dimethylamino)ethoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol;hydrochloride has a molecular weight of 413.05 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9S,10S,13S,14S,17Z)-17-[2-(dimethylamino)ethoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol;hydrochloride is sourced from PubChem (CID 54603452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).