10,13-dimethyl-3-[2-(3-methyl-2,5-dihydro-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol

C24H37N3O3 — CID 123413680

IUPAC10,13-dimethyl-3-[2-(3-methyl-2,5-dihydro-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESCC1=NC(CCON=C2C=C3CCC4C(CCC5(C)C(O)CCC45)C3(C)CC2)ON1
InChIInChI=1S/C24H37N3O3/c1-15-25-22(30-26-15)10-13-29-27-17-8-11-23(2)16(14-17)4-5-18-19-6-7-21(28)24(19,3)12-9-20(18)23/h14,18-22,28H,4-13H2,1-3H3,(H,25,26)
InChIKeyQMYXDJGTIRSFHH-UHFFFAOYSA-N
MW415.58 g/mol
LogP4.35
Rot. Bonds4

About 10,13-dimethyl-3-[2-(3-methyl-2,5-dihydro-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol

10,13-dimethyl-3-[2-(3-methyl-2,5-dihydro-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 123413680) has the molecular formula C24H37N3O3 and a molecular weight of 415.58 g/mol. Its IUPAC name is 10,13-dimethyl-3-[2-(3-methyl-2,5-dihydro-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name10,13-dimethyl-3-[2-(3-methyl-2,5-dihydro-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID123413680
Molecular FormulaC24H37N3O3
Molecular Weight415.58 g/mol
Exact Mass415.28
IUPAC Name10,13-dimethyl-3-[2-(3-methyl-2,5-dihydro-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESCC1=NC(CCON=C2C=C3CCC4C(CCC5(C)C(O)CCC45)C3(C)CC2)ON1
InChIInChI=1S/C24H37N3O3/c1-15-25-22(30-26-15)10-13-29-27-17-8-11-23(2)16(14-17)4-5-18-19-6-7-21(28)24(19,3)12-9-20(18)23/h14,18-22,28H,4-13H2,1-3H3,(H,25,26)
InChIKeyQMYXDJGTIRSFHH-UHFFFAOYSA-N
XLogP4.35
TPSA75.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 10,13-dimethyl-3-[2-(3-methyl-2,5-dihydro-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(9R)-10,13-dimethyl-3-[2-(5-methyl-1,3-oxazol-2-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 88898217
(3Z,8R,9S,10R,13S,14S,17S)-3-methoxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 20845801
(3E,8R,9S,10R,13S,14S,17S)-3-methoxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 91742366
2-[(E)-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
CID 124899203
(3E,8R,9S,10R,13S,14S,17S)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 5488209
(2,5-dioxopyrrolidin-1-yl) 2-[(E)-[(8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate
CID 124868042
3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxyimino]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 123914931
methyl (2S)-1-[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]pyrrolidine-2-carboxylate
CID 99568998
(2R)-1-[2-[(Z)-[(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]pyrrolidine-2-carboxylic acid
CID 163071230
(2R)-2-[[2-[(E)-[(8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-methylbutanoic acid
CID 162968709
(2S)-2-[[2-[[(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-methylbutanoic acid
CID 124905645
3-hydroxy-2-[[2-[[(10R,13S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoic acid
CID 171141022

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-3-[2-(3-methyl-2,5-dihydro-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of 10,13-dimethyl-3-[2-(3-methyl-2,5-dihydro-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol (CID 123413680) is 10,13-dimethyl-3-[2-(3-methyl-2,5-dihydro-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for 10,13-dimethyl-3-[2-(3-methyl-2,5-dihydro-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for 10,13-dimethyl-3-[2-(3-methyl-2,5-dihydro-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol is CC1=NC(CCON=C2C=C3CCC4C(CCC5(C)C(O)CCC45)C3(C)CC2)ON1.
What is the InChIKey of 10,13-dimethyl-3-[2-(3-methyl-2,5-dihydro-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is QMYXDJGTIRSFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O3/c1-15-25-22(30-26-15)10-13-29-27-17-8-11-23(2)16(14-17)4-5-18-19-6-7-21(28)24(19,3)12-9-20(18)23/h14,18-22,28H,4-13H2,1-3H3,(H,25,26).
What are the key properties of 10,13-dimethyl-3-[2-(3-methyl-2,5-dihydro-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol?
10,13-dimethyl-3-[2-(3-methyl-2,5-dihydro-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 415.58 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethyl-3-[2-(3-methyl-2,5-dihydro-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 123413680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).