4-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid

C23H32O3 — CID 78171628

IUPAC4-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
SMILESCC(CCC(=O)O)C1CCC2C3CCc4cc(O)ccc4C3CCC12C
InChIInChI=1S/C23H32O3/c1-14(3-10-22(25)26)20-8-9-21-19-6-4-15-13-16(24)5-7-17(15)18(19)11-12-23(20,21)2/h5,7,13-14,18-21,24H,3-4,6,8-12H2,1-2H3,(H,25,26)
InChIKeyXMOYAJSUUCZZLU-UHFFFAOYSA-N
MW356.51 g/mol
LogP5.37
Rot. Bonds4

About 4-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid

4-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid (PubChem CID 78171628) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is 4-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid.

Molecular Properties

Compound Name4-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
PubChem CID78171628
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name4-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
SMILESCC(CCC(=O)O)C1CCC2C3CCc4cc(O)ccc4C3CCC12C
InChIInChI=1S/C23H32O3/c1-14(3-10-22(25)26)20-8-9-21-19-6-4-15-13-16(24)5-7-17(15)18(19)11-12-23(20,21)2/h5,7,13-14,18-21,24H,3-4,6,8-12H2,1-2H3,(H,25,26)
InChIKeyXMOYAJSUUCZZLU-UHFFFAOYSA-N
XLogP5.37
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propanoic acid
CID 122035866
4-[[(8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 124868010
acetic acid;(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158530007
S-(2-acetamidoethyl) 2-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propanethioate
CID 74394457
4-[[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]butanoic acid
CID 122035992
4-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)amino]butanoic acid
CID 53463554
2-acetamidoethyl (2S)-2-[(8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 25111703
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
13-methyl-17-propan-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 165146086
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid?
The IUPAC name of 4-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid (CID 78171628) is 4-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid.
What is the SMILES notation for 4-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid?
The canonical SMILES for 4-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid is CC(CCC(=O)O)C1CCC2C3CCc4cc(O)ccc4C3CCC12C.
What is the InChIKey of 4-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid?
The InChIKey is XMOYAJSUUCZZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O3/c1-14(3-10-22(25)26)20-8-9-21-19-6-4-15-13-16(24)5-7-17(15)18(19)11-12-23(20,21)2/h5,7,13-14,18-21,24H,3-4,6,8-12H2,1-2H3,(H,25,26).
What are the key properties of 4-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid?
4-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid has a molecular weight of 356.51 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid is sourced from PubChem (CID 78171628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).