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

C25H42N2O2 — CID 88898284

IUPAC(3E,10S,13S,17S)-3-[2-[2-(dimethylamino)ethoxyimino]ethylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESCN(C)CCON=C/C=C1\CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2O)C1
InChIInChI=1S/C25H42N2O2/c1-24-12-9-18(11-14-26-29-16-15-27(3)4)17-19(24)5-6-20-21-7-8-23(28)25(21,2)13-10-22(20)24/h11,14,19-23,28H,5-10,12-13,15-17H2,1-4H3/b18-11+,26-14?/t19?,20?,21?,22?,23-,24-,25-/m0/s1
InChIKeyVSFWBCHSTNEJNY-GRXZJMRHSA-N
MW402.62 g/mol
LogP4.88
Rot. Bonds5

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

(3E,10S,13S,17S)-3-[2-[2-(dimethylamino)ethoxyimino]ethylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 88898284) has the molecular formula C25H42N2O2 and a molecular weight of 402.62 g/mol. Its IUPAC name is (3E,10S,13S,17S)-3-[2-[2-(dimethylamino)ethoxyimino]ethylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(3E,10S,13S,17S)-3-[2-[2-(dimethylamino)ethoxyimino]ethylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID88898284
Molecular FormulaC25H42N2O2
Molecular Weight402.62 g/mol
Exact Mass402.32
IUPAC Name(3E,10S,13S,17S)-3-[2-[2-(dimethylamino)ethoxyimino]ethylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESCN(C)CCON=C/C=C1\CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2O)C1
InChIInChI=1S/C25H42N2O2/c1-24-12-9-18(11-14-26-29-16-15-27(3)4)17-19(24)5-6-20-21-7-8-23(28)25(21,2)13-10-22(20)24/h11,14,19-23,28H,5-10,12-13,15-17H2,1-4H3/b18-11+,26-14?/t19?,20?,21?,22?,23-,24-,25-/m0/s1
InChIKeyVSFWBCHSTNEJNY-GRXZJMRHSA-N
XLogP4.88
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.62
LogP ≤ 54.88
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 (3E,10S,13S,17S)-3-[2-[2-(dimethylamino)ethoxyimino]ethylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(10S,13S)-3-[2-[2-(dimethylamino)ethoxyimino]ethylidene]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123873788
(3Z,10S,13S,17R)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 51030676
(3Z,5R,8S,9S,10S,13S,14S,17S)-3-[(E)-[(5R,8S,9R,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 124901101
3-(3-aminopropoxyimino)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 75600429
3-[3-(dimethylamino)propoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 77430871
(3E,5S,8S,9S,10S,13S,14R,17S)-3-hydroxyimino-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 51691398
(5S,8S,9R,10S,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 129448297
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
3-[2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]ethoxyimino]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 123564680
(9S)-3-[2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]ethoxyimino]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 88898139

Frequently Asked Questions

What is the IUPAC name of (3E,10S,13S,17S)-3-[2-[2-(dimethylamino)ethoxyimino]ethylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (3E,10S,13S,17S)-3-[2-[2-(dimethylamino)ethoxyimino]ethylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol (CID 88898284) is (3E,10S,13S,17S)-3-[2-[2-(dimethylamino)ethoxyimino]ethylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (3E,10S,13S,17S)-3-[2-[2-(dimethylamino)ethoxyimino]ethylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (3E,10S,13S,17S)-3-[2-[2-(dimethylamino)ethoxyimino]ethylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol is CN(C)CCON=C/C=C1\CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2O)C1.
What is the InChIKey of (3E,10S,13S,17S)-3-[2-[2-(dimethylamino)ethoxyimino]ethylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is VSFWBCHSTNEJNY-GRXZJMRHSA-N. The full InChI is InChI=1S/C25H42N2O2/c1-24-12-9-18(11-14-26-29-16-15-27(3)4)17-19(24)5-6-20-21-7-8-23(28)25(21,2)13-10-22(20)24/h11,14,19-23,28H,5-10,12-13,15-17H2,1-4H3/b18-11+,26-14?/t19?,20?,21?,22?,23-,24-,25-/m0/s1.
What are the key properties of (3E,10S,13S,17S)-3-[2-[2-(dimethylamino)ethoxyimino]ethylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
(3E,10S,13S,17S)-3-[2-[2-(dimethylamino)ethoxyimino]ethylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 402.62 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,10S,13S,17S)-3-[2-[2-(dimethylamino)ethoxyimino]ethylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 88898284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).