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

C25H36O4S — CID 163162636

IUPAC3-[[(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
SMILESCC(=O)[C@H]1[C@H](C)C[C@@H]2[C@@H]3CCC4=C(SCCC(=O)O)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C25H36O4S/c1-14-13-19-16-5-6-18-23(30-12-9-21(28)29)20(27)8-11-24(18,3)17(16)7-10-25(19,4)22(14)15(2)26/h14,16-17,19,22H,5-13H2,1-4H3,(H,28,29)/t14-,16-,17+,19-,22-,24-,25+/m1/s1
InChIKeyRNIWMCWDERIKJG-IIEXBZOPSA-N
MW432.63 g/mol
LogP5.51
Rot. Bonds5

About 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

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 (PubChem CID 163162636) has the molecular formula C25H36O4S and a molecular weight of 432.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID163162636
Molecular FormulaC25H36O4S
Molecular Weight432.63 g/mol
Exact Mass432.23
IUPAC Name3-[[(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
SMILESCC(=O)[C@H]1[C@H](C)C[C@@H]2[C@@H]3CCC4=C(SCCC(=O)O)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C25H36O4S/c1-14-13-19-16-5-6-18-23(30-12-9-21(28)29)20(27)8-11-24(18,3)17(16)7-10-25(19,4)22(14)15(2)26/h14,16-17,19,22H,5-13H2,1-4H3,(H,28,29)/t14-,16-,17+,19-,22-,24-,25+/m1/s1
InChIKeyRNIWMCWDERIKJG-IIEXBZOPSA-N
XLogP5.51
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.63
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
(8S,9R,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11872193
(8S,9S,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 15858957
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
(8R,9R,10R,13S,14R,16R,17S)-17-acetyl-10,13,16-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163135633
1-[(8S,9S,10R,13S,14S,16S,17S)-3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 67635855
(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-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanethioic S-acid
CID 87844175
(8S,9S,10R,13S,14S,16S,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67780269
1-(3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;sulfuric acid
CID 70268993
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154089782

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)[C@H]1[C@H](C)C[C@@H]2[C@@H]3CCC4=C(SCCC(=O)O)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of 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?
The InChIKey is RNIWMCWDERIKJG-IIEXBZOPSA-N. The full InChI is InChI=1S/C25H36O4S/c1-14-13-19-16-5-6-18-23(30-12-9-21(28)29)20(27)8-11-24(18,3)17(16)7-10-25(19,4)22(14)15(2)26/h14,16-17,19,22H,5-13H2,1-4H3,(H,28,29)/t14-,16-,17+,19-,22-,24-,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 432.63 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163162636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).