2-[(1S)-1-[(1S,3R,10R,13S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-ethylacetamide

C25H37NO4 — CID 59537260

IUPAC2-[(1S)-1-[(1S,3R,10R,13S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-ethylacetamide
SMILESCCNC(=O)CO[C@@H](C)C1=CCC2C3=CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C25H37NO4/c1-5-26-23(29)14-30-15(2)19-8-9-20-18-7-6-16-12-17(27)13-22(28)25(16,4)21(18)10-11-24(19,20)3/h6-8,15,17,20-22,27-28H,5,9-14H2,1-4H3,(H,26,29)/t15-,17+,20?,21?,22-,24+,25-/m0/s1
InChIKeySRMQXKJVULDNDJ-NFJQRBEMSA-N
MW415.57 g/mol
LogP3.28
Rot. Bonds5

About 2-[(1S)-1-[(1S,3R,10R,13S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-ethylacetamide

2-[(1S)-1-[(1S,3R,10R,13S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-ethylacetamide (PubChem CID 59537260) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is 2-[(1S)-1-[(1S,3R,10R,13S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(1S)-1-[(1S,3R,10R,13S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-ethylacetamide
PubChem CID59537260
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Name2-[(1S)-1-[(1S,3R,10R,13S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-ethylacetamide
SMILESCCNC(=O)CO[C@@H](C)C1=CCC2C3=CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C25H37NO4/c1-5-26-23(29)14-30-15(2)19-8-9-20-18-7-6-16-12-17(27)13-22(28)25(16,4)21(18)10-11-24(19,20)3/h6-8,15,17,20-22,27-28H,5,9-14H2,1-4H3,(H,26,29)/t15-,17+,20?,21?,22-,24+,25-/m0/s1
InChIKeySRMQXKJVULDNDJ-NFJQRBEMSA-N
XLogP3.28
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1S)-1-[(1S,3R,10R,13S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-ethylacetamide 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

(1S,3R,10R,13S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 143477251
(1S,3R,9S,10R,13S,14S)-17-[(1R)-1-(4-hydroxy-4-methylpent-2-ynoxy)ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 22959788
(1S,3R,9S,10R,13S,14S)-17-[(1R)-1-[(Z)-4-hydroxy-4-methylpent-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 70008400
(1S,3R,9S,10R,13S,14S)-17-[(1S)-1-(4-hydroxy-4-methylpent-2-ynoxy)ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 22959808
(1S,3R,9S,10R,13S,14S)-17-[(1S)-1-(2-hydroxy-2-methylpropyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 12019522
(1S,3R,10R,13S)-17-[(2S)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 59116710
3-methylpentan-3-yl 2-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate
CID 67301197
4-[1-[(9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylbutan-2-ol
CID 70007160
(10R,13R,17S)-10,13,17-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 59966621
(1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70007616
[(1S,3R,9S,10R,13R,14R,17S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] methyl carbonate
CID 139686967
(3R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 69394535

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(1S,3R,10R,13S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-ethylacetamide?
The IUPAC name of 2-[(1S)-1-[(1S,3R,10R,13S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-ethylacetamide (CID 59537260) is 2-[(1S)-1-[(1S,3R,10R,13S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-ethylacetamide.
What is the SMILES notation for 2-[(1S)-1-[(1S,3R,10R,13S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-ethylacetamide?
The canonical SMILES for 2-[(1S)-1-[(1S,3R,10R,13S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-ethylacetamide is CCNC(=O)CO[C@@H](C)C1=CCC2C3=CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)C3CC[C@]12C.
What is the InChIKey of 2-[(1S)-1-[(1S,3R,10R,13S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-ethylacetamide?
The InChIKey is SRMQXKJVULDNDJ-NFJQRBEMSA-N. The full InChI is InChI=1S/C25H37NO4/c1-5-26-23(29)14-30-15(2)19-8-9-20-18-7-6-16-12-17(27)13-22(28)25(16,4)21(18)10-11-24(19,20)3/h6-8,15,17,20-22,27-28H,5,9-14H2,1-4H3,(H,26,29)/t15-,17+,20?,21?,22-,24+,25-/m0/s1.
What are the key properties of 2-[(1S)-1-[(1S,3R,10R,13S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-ethylacetamide?
2-[(1S)-1-[(1S,3R,10R,13S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-ethylacetamide has a molecular weight of 415.57 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(1S,3R,10R,13S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-ethylacetamide is sourced from PubChem (CID 59537260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).