4,4,13-trimethyl-3,17-dioxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid

C21H30O4 — CID 631449

IUPAC4,4,13-trimethyl-3,17-dioxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid
SMILESCC1(C)C(=O)CCC2(C(=O)O)C3CCC4(C)C(=O)CCC4C3CCC12
InChIInChI=1S/C21H30O4/c1-19(2)15-6-4-12-13-5-7-17(23)20(13,3)10-8-14(12)21(15,18(24)25)11-9-16(19)22/h12-15H,4-11H2,1-3H3,(H,24,25)
InChIKeySLROTJYGPHGJGI-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.87
Rot. Bonds1

About 4,4,13-trimethyl-3,17-dioxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid

4,4,13-trimethyl-3,17-dioxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid (PubChem CID 631449) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 4,4,13-trimethyl-3,17-dioxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid.

Molecular Properties

Compound Name4,4,13-trimethyl-3,17-dioxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid
PubChem CID631449
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name4,4,13-trimethyl-3,17-dioxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid
SMILESCC1(C)C(=O)CCC2(C(=O)O)C3CCC4(C)C(=O)CCC4C3CCC12
InChIInChI=1S/C21H30O4/c1-19(2)15-6-4-12-13-5-7-17(23)20(13,3)10-8-14(12)21(15,18(24)25)11-9-16(19)22/h12-15H,4-11H2,1-3H3,(H,24,25)
InChIKeySLROTJYGPHGJGI-UHFFFAOYSA-N
XLogP3.87
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4,4,13-trimethyl-3,17-dioxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid 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,10R,13S,14S)-4,4,10,13-tetramethyl-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 141235300
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10852075
1,1-dihydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthren-17-one
CID 23498436
(3R,5R,8R,9S,10R,13S,14S)-3,5-dihydroxy-3,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 101488154
(3R,5S,8S,9R,10R,13R,14R)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 118574687
CID 58356492
CID 58356492
(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,6,17-trione
CID 68729179
2,16-dimethyl-15-oxopentacyclo[9.7.0.02,8.04,6.012,16]octadecane-5-carboxylic acid
CID 4121542
(5R,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-4,4,10,13-tetramethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;but-2-enedioic acid
CID 160555405
(3R,4R,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11109560
(3R,4R,5S,8R,9S,10R,13S,14S)-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 102402829
(8S,9R,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthrene-1,17-dione
CID 70591357

Frequently Asked Questions

What is the IUPAC name of 4,4,13-trimethyl-3,17-dioxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid?
The IUPAC name of 4,4,13-trimethyl-3,17-dioxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid (CID 631449) is 4,4,13-trimethyl-3,17-dioxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid.
What is the SMILES notation for 4,4,13-trimethyl-3,17-dioxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid?
The canonical SMILES for 4,4,13-trimethyl-3,17-dioxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid is CC1(C)C(=O)CCC2(C(=O)O)C3CCC4(C)C(=O)CCC4C3CCC12.
What is the InChIKey of 4,4,13-trimethyl-3,17-dioxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid?
The InChIKey is SLROTJYGPHGJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-19(2)15-6-4-12-13-5-7-17(23)20(13,3)10-8-14(12)21(15,18(24)25)11-9-16(19)22/h12-15H,4-11H2,1-3H3,(H,24,25).
What are the key properties of 4,4,13-trimethyl-3,17-dioxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid?
4,4,13-trimethyl-3,17-dioxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid has a molecular weight of 346.47 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,13-trimethyl-3,17-dioxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid is sourced from PubChem (CID 631449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).