(10R,13S,17S)-10,13-dimethyl-17-(methylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid

C22H31NO3 — CID 147162870

IUPAC(10R,13S,17S)-10,13-dimethyl-17-(methylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
SMILESCNC(=O)[C@H]1CCC2C3CC=C4C=C(C(=O)O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C22H31NO3/c1-21-10-8-13(20(25)26)12-14(21)4-5-15-16-6-7-18(19(24)23-3)22(16,2)11-9-17(15)21/h4,12,15-18H,5-11H2,1-3H3,(H,23,24)(H,25,26)/t15?,16?,17?,18-,21+,22+/m1/s1
InChIKeyBWEISUBJKFUIQL-MDSSOGGJSA-N
MW357.49 g/mol
LogP3.93
Rot. Bonds2

About (10R,13S,17S)-10,13-dimethyl-17-(methylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid

(10R,13S,17S)-10,13-dimethyl-17-(methylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid (PubChem CID 147162870) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is (10R,13S,17S)-10,13-dimethyl-17-(methylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid.

Molecular Properties

Compound Name(10R,13S,17S)-10,13-dimethyl-17-(methylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
PubChem CID147162870
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name(10R,13S,17S)-10,13-dimethyl-17-(methylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
SMILESCNC(=O)[C@H]1CCC2C3CC=C4C=C(C(=O)O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C22H31NO3/c1-21-10-8-13(20(25)26)12-14(21)4-5-15-16-6-7-18(19(24)23-3)22(16,2)11-9-17(15)21/h4,12,15-18H,5-11H2,1-3H3,(H,23,24)(H,25,26)/t15?,16?,17?,18-,21+,22+/m1/s1
InChIKeyBWEISUBJKFUIQL-MDSSOGGJSA-N
XLogP3.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (10R,13S,17S)-10,13-dimethyl-17-(methylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid with MolForge

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Related Compounds

(17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 122130323
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2,2,2-trifluoroethylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67744640
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(4,4,4-trifluoro-3-hydroxybutan-2-yl)carbamoyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67802686
(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 54064045
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 15380258
(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67926883
(8S,9S,10R,13S,14S)-17-[2-(4-fluorophenyl)propan-2-ylcarbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 54484329
(8S,9S,10R,13S,14S,17S)-17-[2-(4-fluorophenyl)propan-2-ylcarbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 54484328
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1,1,1-trifluoro-2-phenylpropan-2-yl)carbamoyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67744642
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2,2,2-trifluoro-1-phenylethyl)carbamoyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67744646
(8S,9S,10R,13S,14S,17S)-17-[2-[4-(dimethylamino)phenyl]propan-2-ylcarbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 22862416
methyl (8S,9S,10R,13S,14S,17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 10938569

Frequently Asked Questions

What is the IUPAC name of (10R,13S,17S)-10,13-dimethyl-17-(methylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?
The IUPAC name of (10R,13S,17S)-10,13-dimethyl-17-(methylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid (CID 147162870) is (10R,13S,17S)-10,13-dimethyl-17-(methylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid.
What is the SMILES notation for (10R,13S,17S)-10,13-dimethyl-17-(methylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?
The canonical SMILES for (10R,13S,17S)-10,13-dimethyl-17-(methylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid is CNC(=O)[C@H]1CCC2C3CC=C4C=C(C(=O)O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (10R,13S,17S)-10,13-dimethyl-17-(methylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?
The InChIKey is BWEISUBJKFUIQL-MDSSOGGJSA-N. The full InChI is InChI=1S/C22H31NO3/c1-21-10-8-13(20(25)26)12-14(21)4-5-15-16-6-7-18(19(24)23-3)22(16,2)11-9-17(15)21/h4,12,15-18H,5-11H2,1-3H3,(H,23,24)(H,25,26)/t15?,16?,17?,18-,21+,22+/m1/s1.
What are the key properties of (10R,13S,17S)-10,13-dimethyl-17-(methylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?
(10R,13S,17S)-10,13-dimethyl-17-(methylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid has a molecular weight of 357.49 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S,17S)-10,13-dimethyl-17-(methylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid is sourced from PubChem (CID 147162870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).