4-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-phenyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

C32H39NO4S — CID 22210152

IUPAC4-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-phenyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
SMILESC[C@]12CCC(OC(=O)CCC(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ncc(-c4ccccc4)s3)CC[C@@H]12
InChIInChI=1S/C32H39NO4S/c1-31-16-14-22(37-29(36)13-12-28(34)35)18-21(31)8-9-23-24-10-11-26(32(24,2)17-15-25(23)31)30-33-19-27(38-30)20-6-4-3-5-7-20/h3-8,19,22-26H,9-18H2,1-2H3,(H,34,35)/t22?,23-,24-,25-,26?,31-,32-/m0/s1
InChIKeyYACQXVYAJXRDNB-LETMRCNQSA-N
MW533.73 g/mol
LogP7.63
Rot. Bonds6

About 4-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-phenyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

4-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-phenyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid (PubChem CID 22210152) has the molecular formula C32H39NO4S and a molecular weight of 533.73 g/mol. Its IUPAC name is 4-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-phenyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-phenyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
PubChem CID22210152
Molecular FormulaC32H39NO4S
Molecular Weight533.73 g/mol
Exact Mass533.26
IUPAC Name4-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-phenyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
SMILESC[C@]12CCC(OC(=O)CCC(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ncc(-c4ccccc4)s3)CC[C@@H]12
InChIInChI=1S/C32H39NO4S/c1-31-16-14-22(37-29(36)13-12-28(34)35)18-21(31)8-9-23-24-10-11-26(32(24,2)17-15-25(23)31)30-33-19-27(38-30)20-6-4-3-5-7-20/h3-8,19,22-26H,9-18H2,1-2H3,(H,34,35)/t22?,23-,24-,25-,26?,31-,32-/m0/s1
InChIKeyYACQXVYAJXRDNB-LETMRCNQSA-N
XLogP7.63
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.73
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-phenyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid with MolForge

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Related Compounds

[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22210628
[10,13-dimethyl-17-(4-phenyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 500136
4-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 154573637
4-[[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 137392566
4-[[(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 154929912
4-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 57163942
4-[[(3R,8S,9R,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 124867880
[(8R,9R,10R,13S,14S)-17-(cyclopropylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylpropanoate
CID 57305270
4-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-(3-carboxypropanoyloxy)-5-cyclopropylpentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 56638906
7-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoic acid
CID 101255837
[(10S,13R)-17-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 133269474
[(3S,8R,9S,10R,13S,14S,17S)-17-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 28816264

Frequently Asked Questions

What is the IUPAC name of 4-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-phenyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-phenyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid (CID 22210152) is 4-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-phenyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-phenyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-phenyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid is C[C@]12CCC(OC(=O)CCC(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ncc(-c4ccccc4)s3)CC[C@@H]12.
What is the InChIKey of 4-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-phenyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
The InChIKey is YACQXVYAJXRDNB-LETMRCNQSA-N. The full InChI is InChI=1S/C32H39NO4S/c1-31-16-14-22(37-29(36)13-12-28(34)35)18-21(31)8-9-23-24-10-11-26(32(24,2)17-15-25(23)31)30-33-19-27(38-30)20-6-4-3-5-7-20/h3-8,19,22-26H,9-18H2,1-2H3,(H,34,35)/t22?,23-,24-,25-,26?,31-,32-/m0/s1.
What are the key properties of 4-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-phenyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
4-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-phenyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid has a molecular weight of 533.73 g/mol, XLogP of 7.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-phenyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 22210152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).