4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfonyl]butanoic acid

C28H33NO5S — CID 118951589

IUPAC4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfonyl]butanoic acid
SMILESCOc1cncc(C2=CC[C@H]3[C@@H]4CCc5cc(S(=O)(=O)CCCC(=O)O)ccc5[C@H]4CC[C@]23C)c1
InChIInChI=1S/C28H33NO5S/c1-28-12-11-23-22-8-6-21(35(32,33)13-3-4-27(30)31)15-18(22)5-7-24(23)26(28)10-9-25(28)19-14-20(34-2)17-29-16-19/h6,8-9,14-17,23-24,26H,3-5,7,10-13H2,1-2H3,(H,30,31)/t23-,24-,26+,28-/m1/s1
InChIKeyQRPMMFRHUSZLHN-WXGXSRQYSA-N
MW495.64 g/mol
LogP5.28
Rot. Bonds7

About 4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfonyl]butanoic acid

4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfonyl]butanoic acid (PubChem CID 118951589) has the molecular formula C28H33NO5S and a molecular weight of 495.64 g/mol. Its IUPAC name is 4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfonyl]butanoic acid.

Molecular Properties

Compound Name4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfonyl]butanoic acid
PubChem CID118951589
Molecular FormulaC28H33NO5S
Molecular Weight495.64 g/mol
Exact Mass495.21
IUPAC Name4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfonyl]butanoic acid
SMILESCOc1cncc(C2=CC[C@H]3[C@@H]4CCc5cc(S(=O)(=O)CCCC(=O)O)ccc5[C@H]4CC[C@]23C)c1
InChIInChI=1S/C28H33NO5S/c1-28-12-11-23-22-8-6-21(35(32,33)13-3-4-27(30)31)15-18(22)5-7-24(23)26(28)10-9-25(28)19-14-20(34-2)17-29-16-19/h6,8-9,14-17,23-24,26H,3-5,7,10-13H2,1-2H3,(H,30,31)/t23-,24-,26+,28-/m1/s1
InChIKeyQRPMMFRHUSZLHN-WXGXSRQYSA-N
XLogP5.28
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.64
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfonyl]butanoic acid with MolForge

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Related Compounds

4-[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfonyl]butanoic acid
CID 118951638
3-[[(13S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 90374392
4-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-methylamino]butanoic acid
CID 130405344
methyl 4-[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-methylamino]butanoate
CID 118951239
2-[[(13S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid
CID 118254286
5-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-5-oxopentanamide
CID 152912722
3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid
CID 71542446
1-[3-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-oxopropyl]cyclopentane-1-carboxylic acid
CID 158871763
17-(5-fluoro-3-pyridinyl)-N-[1-(hydroxymethyl)cyclopentyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
CID 134377600
(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-amine
CID 118951169
2-methoxy-1-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 56638582
1-[[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 90374056

Frequently Asked Questions

What is the IUPAC name of 4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfonyl]butanoic acid?
The IUPAC name of 4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfonyl]butanoic acid (CID 118951589) is 4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfonyl]butanoic acid.
What is the SMILES notation for 4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfonyl]butanoic acid?
The canonical SMILES for 4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfonyl]butanoic acid is COc1cncc(C2=CC[C@H]3[C@@H]4CCc5cc(S(=O)(=O)CCCC(=O)O)ccc5[C@H]4CC[C@]23C)c1.
What is the InChIKey of 4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfonyl]butanoic acid?
The InChIKey is QRPMMFRHUSZLHN-WXGXSRQYSA-N. The full InChI is InChI=1S/C28H33NO5S/c1-28-12-11-23-22-8-6-21(35(32,33)13-3-4-27(30)31)15-18(22)5-7-24(23)26(28)10-9-25(28)19-14-20(34-2)17-29-16-19/h6,8-9,14-17,23-24,26H,3-5,7,10-13H2,1-2H3,(H,30,31)/t23-,24-,26+,28-/m1/s1.
What are the key properties of 4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfonyl]butanoic acid?
4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfonyl]butanoic acid has a molecular weight of 495.64 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfonyl]butanoic acid is sourced from PubChem (CID 118951589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).