2-(10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)acetic acid

C21H32O3 — CID 142450699

IUPAC2-(10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)acetic acid
SMILESCC12CCC3C(C(=O)CC4CCCCC43C)C1CCC2CC(=O)O
InChIInChI=1S/C21H32O3/c1-20-9-4-3-5-13(20)11-17(22)19-15-7-6-14(12-18(23)24)21(15,2)10-8-16(19)20/h13-16,19H,3-12H2,1-2H3,(H,23,24)
InChIKeyWLECRTVYIKYAPU-UHFFFAOYSA-N
MW332.48 g/mol
LogP4.69
Rot. Bonds2

About 2-(10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)acetic acid

2-(10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)acetic acid (PubChem CID 142450699) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 2-(10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)acetic acid.

Molecular Properties

Compound Name2-(10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)acetic acid
PubChem CID142450699
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name2-(10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)acetic acid
SMILESCC12CCC3C(C(=O)CC4CCCCC43C)C1CCC2CC(=O)O
InChIInChI=1S/C21H32O3/c1-20-9-4-3-5-13(20)11-17(22)19-15-7-6-14(12-18(23)24)21(15,2)10-8-16(19)20/h13-16,19H,3-12H2,1-2H3,(H,23,24)
InChIKeyWLECRTVYIKYAPU-UHFFFAOYSA-N
XLogP4.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)acetic 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

ethane;(17R)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 145403388
10,13-dimethyl-17-propyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 145410563
(17R)-10,13-dimethyl-17-[3-(methylamino)propyl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 167013770
ethane;2-(6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)acetic acid
CID 142450723
(4R)-4-[(10S,13R,17R)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 145307226
(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5284023
4-(10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 3907272
(5R,8S,9S,10S,13R,14R)-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 125028492
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 99566283
(5S,8R,9S,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11867989
(5R,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 125031863
(4S)-4-[(5S,8R,9S,10S,13R,14R,17R)-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 7056836

Frequently Asked Questions

What is the IUPAC name of 2-(10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)acetic acid?
The IUPAC name of 2-(10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)acetic acid (CID 142450699) is 2-(10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)acetic acid.
What is the SMILES notation for 2-(10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)acetic acid?
The canonical SMILES for 2-(10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)acetic acid is CC12CCC3C(C(=O)CC4CCCCC43C)C1CCC2CC(=O)O.
What is the InChIKey of 2-(10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)acetic acid?
The InChIKey is WLECRTVYIKYAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-20-9-4-3-5-13(20)11-17(22)19-15-7-6-14(12-18(23)24)21(15,2)10-8-16(19)20/h13-16,19H,3-12H2,1-2H3,(H,23,24).
What are the key properties of 2-(10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)acetic acid?
2-(10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)acetic acid has a molecular weight of 332.48 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)acetic acid is sourced from PubChem (CID 142450699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).