(8R,9S,13S,14S,17S)-3-[2-(dimethylamino)ethoxy]-17-hydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

C22H31NO3 — CID 90673675

IUPAC(8R,9S,13S,14S,17S)-3-[2-(dimethylamino)ethoxy]-17-hydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
SMILESCN(C)CCOc1ccc2c(c1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C22H31NO3/c1-22-9-8-16-15-5-4-14(26-11-10-23(2)3)12-18(15)20(24)13-17(16)19(22)6-7-21(22)25/h4-5,12,16-17,19,21,25H,6-11,13H2,1-3H3/t16-,17-,19+,21+,22+/m1/s1
InChIKeyMEBRAUAGZWSVPF-AJYQEWAOSA-N
MW357.49 g/mol
LogP3.48
Rot. Bonds4

About (8R,9S,13S,14S,17S)-3-[2-(dimethylamino)ethoxy]-17-hydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

(8R,9S,13S,14S,17S)-3-[2-(dimethylamino)ethoxy]-17-hydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one (PubChem CID 90673675) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-3-[2-(dimethylamino)ethoxy]-17-hydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-3-[2-(dimethylamino)ethoxy]-17-hydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
PubChem CID90673675
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name(8R,9S,13S,14S,17S)-3-[2-(dimethylamino)ethoxy]-17-hydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
SMILESCN(C)CCOc1ccc2c(c1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C22H31NO3/c1-22-9-8-16-15-5-4-14(26-11-10-23(2)3)12-18(15)20(24)13-17(16)19(22)6-7-21(22)25/h4-5,12,16-17,19,21,25H,6-11,13H2,1-3H3/t16-,17-,19+,21+,22+/m1/s1
InChIKeyMEBRAUAGZWSVPF-AJYQEWAOSA-N
XLogP3.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8R,9S,13S,14S,17S)-3-[2-(dimethylamino)ethoxy]-17-hydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one 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

(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 161011013
(17R)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 25118757
(13S)-3,17-dihydroxy-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 54289334
[(13S,17S)-3-acetyloxy-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate
CID 59780431
[(8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 54057854
(13S)-7-[4-[2-(dimethylamino)ethoxy]phenyl]sulfanyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59879226
(8R,9S,13S,14S,17S)-3-(3-aminopropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 68803946
(13-methyl-6-oxo-3-pentanoyloxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl) pentanoate
CID 167996275
(8R,9S,13S,14S,17S)-3-(hydroxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 54272991
(8R,9S,13S,14S,17R)-3-(hydroxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 174381944
3-ethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 18519592
(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N-[2-(dimethylamino)ethyl]-N-methylcarbamate
CID 156742669

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-3-[2-(dimethylamino)ethoxy]-17-hydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (8R,9S,13S,14S,17S)-3-[2-(dimethylamino)ethoxy]-17-hydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one (CID 90673675) is (8R,9S,13S,14S,17S)-3-[2-(dimethylamino)ethoxy]-17-hydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (8R,9S,13S,14S,17S)-3-[2-(dimethylamino)ethoxy]-17-hydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (8R,9S,13S,14S,17S)-3-[2-(dimethylamino)ethoxy]-17-hydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one is CN(C)CCOc1ccc2c(c1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (8R,9S,13S,14S,17S)-3-[2-(dimethylamino)ethoxy]-17-hydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
The InChIKey is MEBRAUAGZWSVPF-AJYQEWAOSA-N. The full InChI is InChI=1S/C22H31NO3/c1-22-9-8-16-15-5-4-14(26-11-10-23(2)3)12-18(15)20(24)13-17(16)19(22)6-7-21(22)25/h4-5,12,16-17,19,21,25H,6-11,13H2,1-3H3/t16-,17-,19+,21+,22+/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-3-[2-(dimethylamino)ethoxy]-17-hydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
(8R,9S,13S,14S,17S)-3-[2-(dimethylamino)ethoxy]-17-hydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one has a molecular weight of 357.49 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-3-[2-(dimethylamino)ethoxy]-17-hydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 90673675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).