2-[(5R,8R,9S,10R,13S,14S,17R)-10,13,17-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl]acetic acid

C22H32O3 — CID 70562506

IUPAC2-[(5R,8R,9S,10R,13S,14S,17R)-10,13,17-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl]acetic acid
SMILESC[C@]12C=CC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)CC(=O)O
InChIInChI=1S/C22H32O3/c1-20(13-19(24)25)9-7-18-16-5-4-14-12-15(23)6-10-21(14,2)17(16)8-11-22(18,20)3/h6,10,14,16-18H,4-5,7-9,11-13H2,1-3H3,(H,24,25)/t14-,16-,17+,18+,20-,21+,22+/m1/s1
InChIKeyUMRXEOJJIBZBQY-BJPPZKAMSA-N
MW344.50 g/mol
LogP4.86
Rot. Bonds2

About 2-[(5R,8R,9S,10R,13S,14S,17R)-10,13,17-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl]acetic acid

2-[(5R,8R,9S,10R,13S,14S,17R)-10,13,17-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl]acetic acid (PubChem CID 70562506) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is 2-[(5R,8R,9S,10R,13S,14S,17R)-10,13,17-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl]acetic acid.

Molecular Properties

Compound Name2-[(5R,8R,9S,10R,13S,14S,17R)-10,13,17-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl]acetic acid
PubChem CID70562506
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name2-[(5R,8R,9S,10R,13S,14S,17R)-10,13,17-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl]acetic acid
SMILESC[C@]12C=CC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)CC(=O)O
InChIInChI=1S/C22H32O3/c1-20(13-19(24)25)9-7-18-16-5-4-14-12-15(23)6-10-21(14,2)17(16)8-11-22(18,20)3/h6,10,14,16-18H,4-5,7-9,11-13H2,1-3H3,(H,24,25)/t14-,16-,17+,18+,20-,21+,22+/m1/s1
InChIKeyUMRXEOJJIBZBQY-BJPPZKAMSA-N
XLogP4.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(5R,8R,9S,10R,13S,14S,17R)-10,13,17-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[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

17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 579094
(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22790888
[2-[(5R,8R,9S,10R,13S,14S,16R,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 172970506
[(5S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 67559408
2-(10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid
CID 162942796
(8R,9R,10R,13S,14S)-17-methoxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57106656
[(5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] methyl carbonate
CID 11439411
(5S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-propan-2-yloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 156740931
[(2S)-2-[(5S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] acetate
CID 162800534
2-[(8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 90753550
methyl (2R)-2-[(5S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanoate
CID 46179749
2-acetamidoethyl (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 102577991

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,8R,9S,10R,13S,14S,17R)-10,13,17-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl]acetic acid?
The IUPAC name of 2-[(5R,8R,9S,10R,13S,14S,17R)-10,13,17-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl]acetic acid (CID 70562506) is 2-[(5R,8R,9S,10R,13S,14S,17R)-10,13,17-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl]acetic acid.
What is the SMILES notation for 2-[(5R,8R,9S,10R,13S,14S,17R)-10,13,17-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl]acetic acid?
The canonical SMILES for 2-[(5R,8R,9S,10R,13S,14S,17R)-10,13,17-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl]acetic acid is C[C@]12C=CC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)CC(=O)O.
What is the InChIKey of 2-[(5R,8R,9S,10R,13S,14S,17R)-10,13,17-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl]acetic acid?
The InChIKey is UMRXEOJJIBZBQY-BJPPZKAMSA-N. The full InChI is InChI=1S/C22H32O3/c1-20(13-19(24)25)9-7-18-16-5-4-14-12-15(23)6-10-21(14,2)17(16)8-11-22(18,20)3/h6,10,14,16-18H,4-5,7-9,11-13H2,1-3H3,(H,24,25)/t14-,16-,17+,18+,20-,21+,22+/m1/s1.
What are the key properties of 2-[(5R,8R,9S,10R,13S,14S,17R)-10,13,17-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl]acetic acid?
2-[(5R,8R,9S,10R,13S,14S,17R)-10,13,17-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl]acetic acid has a molecular weight of 344.50 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,8R,9S,10R,13S,14S,17R)-10,13,17-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl]acetic acid is sourced from PubChem (CID 70562506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).