1-[(3R,5S,10S,13S,17S)-3-(dimethoxymethoxy)-17-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone

C24H40O5 — CID 90373895

IUPAC1-[(3R,5S,10S,13S,17S)-3-(dimethoxymethoxy)-17-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone
SMILESCOC(OC)O[C@@H]1CC[C@]2(C)C3CC[C@]4(C(C)=O)C(CC[C@@H]4CO)C3CC[C@H]2C1
InChIInChI=1S/C24H40O5/c1-15(26)24-12-10-20-19(21(24)8-6-17(24)14-25)7-5-16-13-18(9-11-23(16,20)2)29-22(27-3)28-4/h16-22,25H,5-14H2,1-4H3/t16-,17+,18+,19?,20?,21?,23-,24+/m0/s1
InChIKeyRFNYYZSGLYGQOB-FEDGGPFKSA-N
MW408.58 g/mol
LogP4.17
Rot. Bonds6

About 1-[(3R,5S,10S,13S,17S)-3-(dimethoxymethoxy)-17-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone

1-[(3R,5S,10S,13S,17S)-3-(dimethoxymethoxy)-17-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone (PubChem CID 90373895) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is 1-[(3R,5S,10S,13S,17S)-3-(dimethoxymethoxy)-17-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,5S,10S,13S,17S)-3-(dimethoxymethoxy)-17-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone
PubChem CID90373895
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name1-[(3R,5S,10S,13S,17S)-3-(dimethoxymethoxy)-17-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone
SMILESCOC(OC)O[C@@H]1CC[C@]2(C)C3CC[C@]4(C(C)=O)C(CC[C@@H]4CO)C3CC[C@H]2C1
InChIInChI=1S/C24H40O5/c1-15(26)24-12-10-20-19(21(24)8-6-17(24)14-25)7-5-16-13-18(9-11-23(16,20)2)29-22(27-3)28-4/h16-22,25H,5-14H2,1-4H3/t16-,17+,18+,19?,20?,21?,23-,24+/m0/s1
InChIKeyRFNYYZSGLYGQOB-FEDGGPFKSA-N
XLogP4.17
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[(3R,5S,10S,13S,17S)-3-(dimethoxymethoxy)-17-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone 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

1-[(3R,5S,9S,14S)-3-hydroxy-17-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone
CID 126555423
1-[(3R,5S,8R,9S,10S,14S,17S)-3-hydroxy-17-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone
CID 126556049
1-[(3R,5S,8S,9S,10S,11S,13R,14S,17S)-17-(hydroxymethyl)-11-methoxy-3-(methoxymethoxy)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone
CID 126511507
[(3R,5S,8S,9S,10S,13R,14S,17R)-17-[3-(dimethylamino)-2-[(dimethylamino)methyl]propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99571272
1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-hydroxy-17-(1-hydroxyethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone
CID 78324774
[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124897456
[(3S,5S,8R,9R,10S,13S,14S,17S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanol
CID 124902442
1-[(6R,14S,17R,19S)-17-methoxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl]ethanone
CID 142981720
bis[(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
CID 130339076
(3R,5S,8R,9S,10S,13R,14S,17S)-3-acetyloxy-17-[(1R)-1-acetyloxy-1-hydroxyethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
CID 126511504
1-[(3R,5S,8R,9S,10S,13S,14S)-17-ethenyl-3-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone
CID 90379461
[(3R,5S,8S,9R,10S,13S,14S,17R)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125029827

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S,10S,13S,17S)-3-(dimethoxymethoxy)-17-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone?
The IUPAC name of 1-[(3R,5S,10S,13S,17S)-3-(dimethoxymethoxy)-17-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone (CID 90373895) is 1-[(3R,5S,10S,13S,17S)-3-(dimethoxymethoxy)-17-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone.
What is the SMILES notation for 1-[(3R,5S,10S,13S,17S)-3-(dimethoxymethoxy)-17-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone?
The canonical SMILES for 1-[(3R,5S,10S,13S,17S)-3-(dimethoxymethoxy)-17-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone is COC(OC)O[C@@H]1CC[C@]2(C)C3CC[C@]4(C(C)=O)C(CC[C@@H]4CO)C3CC[C@H]2C1.
What is the InChIKey of 1-[(3R,5S,10S,13S,17S)-3-(dimethoxymethoxy)-17-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone?
The InChIKey is RFNYYZSGLYGQOB-FEDGGPFKSA-N. The full InChI is InChI=1S/C24H40O5/c1-15(26)24-12-10-20-19(21(24)8-6-17(24)14-25)7-5-16-13-18(9-11-23(16,20)2)29-22(27-3)28-4/h16-22,25H,5-14H2,1-4H3/t16-,17+,18+,19?,20?,21?,23-,24+/m0/s1.
What are the key properties of 1-[(3R,5S,10S,13S,17S)-3-(dimethoxymethoxy)-17-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone?
1-[(3R,5S,10S,13S,17S)-3-(dimethoxymethoxy)-17-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone has a molecular weight of 408.58 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S,10S,13S,17S)-3-(dimethoxymethoxy)-17-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone is sourced from PubChem (CID 90373895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).