Pregna-3,5-diene-21-carboxylic acid, 3-ethoxy-17-hydroxy-, gamma-lactone, (17alpha)-

C24H34O3 — CID 102303

IUPAC(8R,9S,10R,13S,14S,17R)-3-ethoxy-10,13-dimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
SMILESCCOC1=CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C
InChIInChI=1S/C24H34O3/c1-4-26-17-7-11-22(2)16(15-17)5-6-18-19(22)8-12-23(3)20(18)9-13-24(23)14-10-21(25)27-24/h5,15,18-20H,4,6-14H2,1-3H3/t18-,19+,20+,22+,23+,24-/m1/s1
InChIKeyPFOMZLRVGKNKCE-PXFMPXEPSA-N
MW370.50 g/mol
LogP4.90
Rot. Bonds2

About Pregna-3,5-diene-21-carboxylic acid, 3-ethoxy-17-hydroxy-, gamma-lactone, (17alpha)-

Pregna-3,5-diene-21-carboxylic acid, 3-ethoxy-17-hydroxy-, gamma-lactone, (17alpha)- (PubChem CID 102303) has the molecular formula C24H34O3 and a molecular weight of 370.50 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17R)-3-ethoxy-10,13-dimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one.

Molecular Properties

Compound NamePregna-3,5-diene-21-carboxylic acid, 3-ethoxy-17-hydroxy-, gamma-lactone, (17alpha)-
PubChem CID102303
Molecular FormulaC24H34O3
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC Name(8R,9S,10R,13S,14S,17R)-3-ethoxy-10,13-dimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
SMILESCCOC1=CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C
InChIInChI=1S/C24H34O3/c1-4-26-17-7-11-22(2)16(15-17)5-6-18-19(22)8-12-23(3)20(18)9-13-24(23)14-10-21(25)27-24/h5,15,18-20H,4,6-14H2,1-3H3/t18-,19+,20+,22+,23+,24-/m1/s1
InChIKeyPFOMZLRVGKNKCE-PXFMPXEPSA-N
XLogP4.90
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity721

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze Pregna-3,5-diene-21-carboxylic acid, 3-ethoxy-17-hydroxy-, gamma-lactone, (17alpha)- 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

Canrenone
CID 13789
Pregn-4-ene-21-carboxylic acid, 17-hydroxy-3-oxo-, gamma-lactone, (17alpha)-
CID 101931
Phanurane
CID 319260
Quingestanol Acetate
CID 18142
methyl 3-[(3R,3aR,5aS,6S,7S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 637031
3-[(3R,3aR,5aS,6S,7S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 21602071
Aldadiene;SC9376;SC14266
CID 6710732
3-Ethoxyestra-3,5-dien-17-one
CID 10402562
3-Ethoxyandrosta-3,5-dien-17-one
CID 10358291
Quingestrone
CID 9929903
Pentagestrone
CID 3047827
3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-5'(4'H)-one
CID 85659

Frequently Asked Questions

What is the IUPAC name of Pregna-3,5-diene-21-carboxylic acid, 3-ethoxy-17-hydroxy-, gamma-lactone, (17alpha)-?
The IUPAC name of Pregna-3,5-diene-21-carboxylic acid, 3-ethoxy-17-hydroxy-, gamma-lactone, (17alpha)- (CID 102303) is (8R,9S,10R,13S,14S,17R)-3-ethoxy-10,13-dimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one.
What is the SMILES notation for Pregna-3,5-diene-21-carboxylic acid, 3-ethoxy-17-hydroxy-, gamma-lactone, (17alpha)-?
The canonical SMILES for Pregna-3,5-diene-21-carboxylic acid, 3-ethoxy-17-hydroxy-, gamma-lactone, (17alpha)- is CCOC1=CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C.
What is the InChIKey of Pregna-3,5-diene-21-carboxylic acid, 3-ethoxy-17-hydroxy-, gamma-lactone, (17alpha)-?
The InChIKey is PFOMZLRVGKNKCE-PXFMPXEPSA-N. The full InChI is InChI=1S/C24H34O3/c1-4-26-17-7-11-22(2)16(15-17)5-6-18-19(22)8-12-23(3)20(18)9-13-24(23)14-10-21(25)27-24/h5,15,18-20H,4,6-14H2,1-3H3/t18-,19+,20+,22+,23+,24-/m1/s1.
What are the key properties of Pregna-3,5-diene-21-carboxylic acid, 3-ethoxy-17-hydroxy-, gamma-lactone, (17alpha)-?
Pregna-3,5-diene-21-carboxylic acid, 3-ethoxy-17-hydroxy-, gamma-lactone, (17alpha)- has a molecular weight of 370.50 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Pregna-3,5-diene-21-carboxylic acid, 3-ethoxy-17-hydroxy-, gamma-lactone, (17alpha)- is sourced from PubChem (CID 102303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).