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

C24H32O5S — CID 91148155

IUPAC5-[[(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
SMILESC[C@]12C=CC(=O)C=C1C[C@@H](SC(=O)CCCC(=O)O)[C@@H]1[C@@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C24H32O5S/c1-23-10-8-15(25)12-14(23)13-18(30-21(29)5-3-4-20(27)28)22-16-6-7-19(26)24(16,2)11-9-17(22)23/h8,10,12,16-19,22,26H,3-7,9,11,13H2,1-2H3,(H,27,28)/t16-,17-,18+,19?,22-,23-,24-/m0/s1
InChIKeyBSGBRIIWTHWANT-YNXWCPEISA-N
MW432.58 g/mol
LogP4.15
Rot. Bonds5

About 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

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 (PubChem CID 91148155) has the molecular formula C24H32O5S and a molecular weight of 432.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(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
PubChem CID91148155
Molecular FormulaC24H32O5S
Molecular Weight432.58 g/mol
Exact Mass432.20
IUPAC Name5-[[(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
SMILESC[C@]12C=CC(=O)C=C1C[C@@H](SC(=O)CCCC(=O)O)[C@@H]1[C@@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C24H32O5S/c1-23-10-8-15(25)12-14(23)13-18(30-21(29)5-3-4-20(27)28)22-16-6-7-19(26)24(16,2)11-9-17(22)23/h8,10,12,16-19,22,26H,3-7,9,11,13H2,1-2H3,(H,27,28)/t16-,17-,18+,19?,22-,23-,24-/m0/s1
InChIKeyBSGBRIIWTHWANT-YNXWCPEISA-N
XLogP4.15
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.58
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 121225309
(8R,10R,13S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 46780880
S-[[(3aS,3bR,4R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl]] N,N-dimethylcarbamothioate
CID 57009828
3-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7-sulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 88825647
(2S)-2-[(7R,8S,9S,10R,13S,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 15485230
(7R,8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 54350507
(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one
CID 25171222
(8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one
CID 71777561
11-[(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-1-yl]undecanoic acid
CID 67958659
6-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]hexanoic acid
CID 70128209
(8R,9R,10R,13S,14S)-7,10,13-trimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 67055849

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12C=CC(=O)C=C1C[C@@H](SC(=O)CCCC(=O)O)[C@@H]1[C@@H]2CC[C@]2(C)C(O)CC[C@@H]12.
What is the InChIKey of 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?
The InChIKey is BSGBRIIWTHWANT-YNXWCPEISA-N. The full InChI is InChI=1S/C24H32O5S/c1-23-10-8-15(25)12-14(23)13-18(30-21(29)5-3-4-20(27)28)22-16-6-7-19(26)24(16,2)11-9-17(22)23/h8,10,12,16-19,22,26H,3-7,9,11,13H2,1-2H3,(H,27,28)/t16-,17-,18+,19?,22-,23-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 432.58 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91148155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).