[(9S,13S,14R)-17-oxo-6,9,11,12,13,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

C17H18O5S — CID 57369540

IUPAC[(9S,13S,14R)-17-oxo-6,9,11,12,13,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILESO=C1CC[C@H]2C3=CCc4cc(OS(=O)(=O)O)ccc4[C@H]3CC[C@H]12
InChIInChI=1S/C17H18O5S/c18-17-8-7-15-14-3-1-10-9-11(22-23(19,20)21)2-4-12(10)13(14)5-6-16(15)17/h2-4,9,13,15-16H,1,5-8H2,(H,19,20,21)/t13-,15+,16+/m1/s1
InChIKeyMHPIAWFZYBZQLV-KBMXLJTQSA-N
MW334.39 g/mol
LogP2.82
Rot. Bonds2

About [(9S,13S,14R)-17-oxo-6,9,11,12,13,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

[(9S,13S,14R)-17-oxo-6,9,11,12,13,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate (PubChem CID 57369540) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is [(9S,13S,14R)-17-oxo-6,9,11,12,13,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(9S,13S,14R)-17-oxo-6,9,11,12,13,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
PubChem CID57369540
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name[(9S,13S,14R)-17-oxo-6,9,11,12,13,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILESO=C1CC[C@H]2C3=CCc4cc(OS(=O)(=O)O)ccc4[C@H]3CC[C@H]12
InChIInChI=1S/C17H18O5S/c18-17-8-7-15-14-3-1-10-9-11(22-23(19,20)21)2-4-12(10)13(14)5-6-16(15)17/h2-4,9,13,15-16H,1,5-8H2,(H,19,20,21)/t13-,15+,16+/m1/s1
InChIKeyMHPIAWFZYBZQLV-KBMXLJTQSA-N
XLogP2.82
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5,6,7,8-tetrahydronaphthalen-2-yl hydrogen sulfate
CID 131851340
[(8S,9S,11S,13S,14S)-11-fluoro-17-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate
CID 15513557
[4-(2-phenylcyclobutyl)phenyl] hydrogen sulfate
CID 131838290
3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 91744374
(3-chlorophenyl) hydrogen sulfate
CID 69041197
(9S,13S,14S,17R)-3-methoxy-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 22789968
[(13R,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 53477783
[(13S)-6-hydroxy-13-methyl-17-oxo-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 68857622
[(8R,9S,13S,14S)-6,6,7,7,11-pentadeuterio-13-methyl-17-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 71316494
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;piperazine
CID 21158686
17-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 22950899
[(5R,6S)-6-phenyl-5-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] hydrogen sulfate
CID 71749755

Frequently Asked Questions

What is the IUPAC name of [(9S,13S,14R)-17-oxo-6,9,11,12,13,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The IUPAC name of [(9S,13S,14R)-17-oxo-6,9,11,12,13,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate (CID 57369540) is [(9S,13S,14R)-17-oxo-6,9,11,12,13,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate.
What is the SMILES notation for [(9S,13S,14R)-17-oxo-6,9,11,12,13,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The canonical SMILES for [(9S,13S,14R)-17-oxo-6,9,11,12,13,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate is O=C1CC[C@H]2C3=CCc4cc(OS(=O)(=O)O)ccc4[C@H]3CC[C@H]12.
What is the InChIKey of [(9S,13S,14R)-17-oxo-6,9,11,12,13,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The InChIKey is MHPIAWFZYBZQLV-KBMXLJTQSA-N. The full InChI is InChI=1S/C17H18O5S/c18-17-8-7-15-14-3-1-10-9-11(22-23(19,20)21)2-4-12(10)13(14)5-6-16(15)17/h2-4,9,13,15-16H,1,5-8H2,(H,19,20,21)/t13-,15+,16+/m1/s1.
What are the key properties of [(9S,13S,14R)-17-oxo-6,9,11,12,13,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
[(9S,13S,14R)-17-oxo-6,9,11,12,13,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate has a molecular weight of 334.39 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,13S,14R)-17-oxo-6,9,11,12,13,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate is sourced from PubChem (CID 57369540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).