[(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

C18H22O5S — CID 71316494

IUPAC[(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
SMILES[2H]C1C[C@]2(C)C(=O)CC[C@H]2[C@H]2[C@H]1c1ccc(OS(=O)(=O)O)cc1C([2H])([2H])C2([2H])[2H]
InChIInChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1/i2D2,4D2,8D/t8?,14-,15-,16+,18+
InChIKeyJKKFKPJIXZFSSB-GHBIIUGDSA-N
MW355.47 g/mol
LogP3.29
Rot. Bonds2

About [(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

[(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 (PubChem CID 71316494) has the molecular formula C18H22O5S and a molecular weight of 355.47 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71316494
Molecular FormulaC18H22O5S
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name[(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
SMILES[2H]C1C[C@]2(C)C(=O)CC[C@H]2[C@H]2[C@H]1c1ccc(OS(=O)(=O)O)cc1C([2H])([2H])C2([2H])[2H]
InChIInChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1/i2D2,4D2,8D/t8?,14-,15-,16+,18+
InChIKeyJKKFKPJIXZFSSB-GHBIIUGDSA-N
XLogP3.29
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(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
[(8R,9S,13S,14S)-2,4,16,16-tetradeuterio-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 71311485
(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonic acid
CID 18641944
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] propyl sulfate
CID 22295519
[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 6710682
(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 635289
(8S,9S,13S,14R)-3-ethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 51676413
[(6S,8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
CID 102187598
(13S)-13-methyl-3-prop-2-enoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 19590392
[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroethyl sulfate
CID 134877905
(8R,9S,13S,14S)-3-[fluoro(fluoro)methoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 172516404
(8R,9S,13S,14S)-3-(fluoromethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 90272038

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is [2H]C1C[C@]2(C)C(=O)CC[C@H]2[C@H]2[C@H]1c1ccc(OS(=O)(=O)O)cc1C([2H])([2H])C2([2H])[2H].
What is the InChIKey of [(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?
The InChIKey is JKKFKPJIXZFSSB-GHBIIUGDSA-N. The full InChI is InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1/i2D2,4D2,8D/t8?,14-,15-,16+,18+.
What are the key properties of [(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?
[(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 has a molecular weight of 355.47 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 71316494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).