3-[(17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]propanoic acid

C22H32O4S — CID 58855597

IUPAC3-[(17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]propanoic acid
SMILESCC12CCC(=O)C(SCCC(=O)O)=C1CCC1C2CCC2(C)C(O)CCC12
InChIInChI=1S/C22H32O4S/c1-21-11-8-17(23)20(27-12-9-19(25)26)16(21)4-3-13-14-5-6-18(24)22(14,2)10-7-15(13)21/h13-15,18,24H,3-12H2,1-2H3,(H,25,26)
InChIKeyVWUVQTPEAJKMLY-UHFFFAOYSA-N
MW392.56 g/mol
LogP4.41
Rot. Bonds4

About 3-[(17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]propanoic acid

3-[(17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]propanoic acid (PubChem CID 58855597) has the molecular formula C22H32O4S and a molecular weight of 392.56 g/mol. Its IUPAC name is 3-[(17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]propanoic acid
PubChem CID58855597
Molecular FormulaC22H32O4S
Molecular Weight392.56 g/mol
Exact Mass392.20
IUPAC Name3-[(17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]propanoic acid
SMILESCC12CCC(=O)C(SCCC(=O)O)=C1CCC1C2CCC2(C)C(O)CCC12
InChIInChI=1S/C22H32O4S/c1-21-11-8-17(23)20(27-12-9-19(25)26)16(21)4-3-13-14-5-6-18(24)22(14,2)10-7-15(13)21/h13-15,18,24H,3-12H2,1-2H3,(H,25,26)
InChIKeyVWUVQTPEAJKMLY-UHFFFAOYSA-N
XLogP4.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.56
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]propanoic acid with MolForge

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Related Compounds

3-[[(8S,9S,10R,13S,14R,16R,17S)-17-acetyl-10,13,16-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoic acid
CID 163162636
(8R,9S,10R,13S,14S,17S)-4-ethyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68730646
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4-(methylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154130926
3-[(17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]-N-(2-sulfanylethyl)propanamide
CID 58855572
(8R,9S,10R,13S,14S,17S)-4-(benzylsulfanylmethyl)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154089137
3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]-N-[2-[2-(3-aminopropoxy)ethoxy]ethoxymethyl]propanamide;3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoic acid;tert-butyl N-[3-[2-[2-[3-[3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]carbamate;tert-butyl N-[3-[2-(2-butoxyethoxy)ethoxy]propyl]carbamate
CID 158925546
3-[(8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanoic acid
CID 125031055
(8R,9S,10R,13S,14S,17S)-2,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22842098
4-bromo-4-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]butanoic acid
CID 57310047
(8S,9S,10R,13S,14S,17S)-17-acetyl-4-bromo-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10691953
(8R,9R,10R,13S,14S)-4-(methoxymethylsulfanyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 67864265
3-[(7E)-3-hydroxy-7-hydroxyimino-3a,6-dimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 6390949

Frequently Asked Questions

What is the IUPAC name of 3-[(17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]propanoic acid (CID 58855597) is 3-[(17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]propanoic acid is CC12CCC(=O)C(SCCC(=O)O)=C1CCC1C2CCC2(C)C(O)CCC12.
What is the InChIKey of 3-[(17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]propanoic acid?
The InChIKey is VWUVQTPEAJKMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4S/c1-21-11-8-17(23)20(27-12-9-19(25)26)16(21)4-3-13-14-5-6-18(24)22(14,2)10-7-15(13)21/h13-15,18,24H,3-12H2,1-2H3,(H,25,26).
What are the key properties of 3-[(17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]propanoic acid?
3-[(17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]propanoic acid has a molecular weight of 392.56 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 58855597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).