5-[[(7R,8R,9R,10R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]sulfanyl]-5-oxopentanoic acid

C23H32O5S — CID 90823377

IUPAC5-[[(7R,8R,9R,10R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]sulfanyl]-5-oxopentanoic acid
SMILESC[C@]12CC[C@H]3[C@@H]([C@H](SC(=O)CCCC(=O)O)CC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C23H32O5S/c1-23-10-9-16-15-6-5-14(24)11-13(15)12-18(22(16)17(23)7-8-19(23)25)29-21(28)4-2-3-20(26)27/h11,15-19,22,25H,2-10,12H2,1H3,(H,26,27)/t15-,16+,17-,18+,19-,22+,23-/m0/s1
InChIKeyOBOQLIIUDWNSQF-QEDXJXQGSA-N
MW420.57 g/mol
LogP3.98
Rot. Bonds5

About 5-[[(7R,8R,9R,10R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]sulfanyl]-5-oxopentanoic acid

5-[[(7R,8R,9R,10R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]sulfanyl]-5-oxopentanoic acid (PubChem CID 90823377) has the molecular formula C23H32O5S and a molecular weight of 420.57 g/mol. Its IUPAC name is 5-[[(7R,8R,9R,10R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]sulfanyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(7R,8R,9R,10R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]sulfanyl]-5-oxopentanoic acid
PubChem CID90823377
Molecular FormulaC23H32O5S
Molecular Weight420.57 g/mol
Exact Mass420.20
IUPAC Name5-[[(7R,8R,9R,10R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]sulfanyl]-5-oxopentanoic acid
SMILESC[C@]12CC[C@H]3[C@@H]([C@H](SC(=O)CCCC(=O)O)CC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C23H32O5S/c1-23-10-9-16-15-6-5-14(24)11-13(15)12-18(22(16)17(23)7-8-19(23)25)29-21(28)4-2-3-20(26)27/h11,15-19,22,25H,2-10,12H2,1H3,(H,26,27)/t15-,16+,17-,18+,19-,22+,23-/m0/s1
InChIKeyOBOQLIIUDWNSQF-QEDXJXQGSA-N
XLogP3.98
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.57
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 5-[[(7R,8R,9R,10R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]sulfanyl]-5-oxopentanoic acid with MolForge

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Related Compounds

5-[[(7R,8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]-5-oxopentanoic acid
CID 91148155
(8R,9S,10R,13S,14S)-17-hydroxy-13-methyl-7-prop-1-enyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57254417
3-[(8R,9R,10R,13S,14S)-7-acetylsulfanyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
CID 91219053
(8R,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11875292
(8R,9S,10R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7048586
(7S,8S,9S,10R,13S,14S,17S)-17-hydroxy-7-(4-methoxyphenyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 139756983
ethane;17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157026706
4-[[(8S,9S,10S,13S,14S,17R)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 125034316
(7S,8R,9S,10R,13S,14S,17S)-17-amino-7-ethyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70881736
[(7R,9S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22534
[(7R,8R,9S,10R,13S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 101235228
[(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl undecanoate
CID 70168366

Frequently Asked Questions

What is the IUPAC name of 5-[[(7R,8R,9R,10R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]sulfanyl]-5-oxopentanoic acid?
The IUPAC name of 5-[[(7R,8R,9R,10R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]sulfanyl]-5-oxopentanoic acid (CID 90823377) is 5-[[(7R,8R,9R,10R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]sulfanyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(7R,8R,9R,10R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]sulfanyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(7R,8R,9R,10R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]sulfanyl]-5-oxopentanoic acid is C[C@]12CC[C@H]3[C@@H]([C@H](SC(=O)CCCC(=O)O)CC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O.
What is the InChIKey of 5-[[(7R,8R,9R,10R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]sulfanyl]-5-oxopentanoic acid?
The InChIKey is OBOQLIIUDWNSQF-QEDXJXQGSA-N. The full InChI is InChI=1S/C23H32O5S/c1-23-10-9-16-15-6-5-14(24)11-13(15)12-18(22(16)17(23)7-8-19(23)25)29-21(28)4-2-3-20(26)27/h11,15-19,22,25H,2-10,12H2,1H3,(H,26,27)/t15-,16+,17-,18+,19-,22+,23-/m0/s1.
What are the key properties of 5-[[(7R,8R,9R,10R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]sulfanyl]-5-oxopentanoic acid?
5-[[(7R,8R,9R,10R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]sulfanyl]-5-oxopentanoic acid has a molecular weight of 420.57 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(7R,8R,9R,10R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]sulfanyl]-5-oxopentanoic acid is sourced from PubChem (CID 90823377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).