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

C23H32O5S — CID 91219053

IUPAC3-[(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
SMILESCC(=O)SC1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CCC3(O)CCC(=O)O)[C@H]12
InChIInChI=1S/C23H32O5S/c1-13(24)29-19-12-14-11-15(25)3-4-16(14)17-5-8-22(2)18(21(17)19)6-9-23(22,28)10-7-20(26)27/h11,16-19,21,28H,3-10,12H2,1-2H3,(H,26,27)/t16-,17+,18-,19?,21+,22-,23?/m0/s1
InChIKeyYWBXTFRETZKCJR-XVHVCSAHSA-N
MW420.57 g/mol
LogP3.98
Rot. Bonds4

About 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

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 (PubChem CID 91219053) has the molecular formula C23H32O5S and a molecular weight of 420.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID91219053
Molecular FormulaC23H32O5S
Molecular Weight420.57 g/mol
Exact Mass420.20
IUPAC Name3-[(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
SMILESCC(=O)SC1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CCC3(O)CCC(=O)O)[C@H]12
InChIInChI=1S/C23H32O5S/c1-13(24)29-19-12-14-11-15(25)3-4-16(14)17-5-8-22(2)18(21(17)19)6-9-23(22,28)10-7-20(26)27/h11,16-19,21,28H,3-10,12H2,1-2H3,(H,26,27)/t16-,17+,18-,19?,21+,22-,23?/m0/s1
InChIKeyYWBXTFRETZKCJR-XVHVCSAHSA-N
XLogP3.98
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
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 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 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
3-[(1R,2S,3R,5R,6S,7S,10S,11R,18R)-6-hydroxy-7,18-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]propanoic acid
CID 68776699
3-[(8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 88695623
3-[(1R,2R,3R,6R,7S,8S,11S,12R)-7-hydroxy-8-methyl-15-oxo-7-pentacyclo[9.8.0.02,8.03,6.012,17]nonadec-16-enyl]propanoic acid
CID 68776337
3-[(7R,8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 6604899
3-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 20638078
(8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5858
(17R)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432525
(Z)-3-[(7S,8R,9S,10R,13S,14S,17R)-17-hydroxy-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]prop-2-enoic acid
CID 66868309
[3-(nitrooxymethyl)phenyl] 7-acetylsulfanyl-13-methyl-2',3-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate
CID 10257966
(7R,8S,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124918258
3-[(6R,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 70617841

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)SC1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CCC3(O)CCC(=O)O)[C@H]12.
What is the InChIKey of 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?
The InChIKey is YWBXTFRETZKCJR-XVHVCSAHSA-N. The full InChI is InChI=1S/C23H32O5S/c1-13(24)29-19-12-14-11-15(25)3-4-16(14)17-5-8-22(2)18(21(17)19)6-9-23(22,28)10-7-20(26)27/h11,16-19,21,28H,3-10,12H2,1-2H3,(H,26,27)/t16-,17+,18-,19?,21+,22-,23?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 420.57 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91219053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).