[(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate

C19H26O5S — CID 71314190

IUPAC[(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
SMILES[2H]C1([2H])C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@]1([2H])OS(=O)(=O)O
InChIInChI=1S/C19H26O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h7,9,11,14-17H,3-6,8,10H2,1-2H3,(H,21,22,23)/t14-,15-,16-,17+,18-,19-/m0/s1/i6D2,17D
InChIKeyGSLOLTKGVZFNKZ-ZWGJEZJDSA-N
MW369.50 g/mol
LogP3.48
Rot. Bonds2

About [(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate

[(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate (PubChem CID 71314190) has the molecular formula C19H26O5S and a molecular weight of 369.50 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
PubChem CID71314190
Molecular FormulaC19H26O5S
Molecular Weight369.50 g/mol
Exact Mass369.17
IUPAC Name[(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
SMILES[2H]C1([2H])C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@]1([2H])OS(=O)(=O)O
InChIInChI=1S/C19H26O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h7,9,11,14-17H,3-6,8,10H2,1-2H3,(H,21,22,23)/t14-,15-,16-,17+,18-,19-/m0/s1/i6D2,17D
InChIKeyGSLOLTKGVZFNKZ-ZWGJEZJDSA-N
XLogP3.48
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 71314189
[(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate
CID 171394444
(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
(8S,9S,10R,13R,14S)-10,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154118159
(8R,9S,10R,13S,14S,16R,17R)-16,17-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 122228219
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 22850613
[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 57376087
(10R,13S,17R)-17-ethynyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 54519865
(8R,9R,10R,13S,14S)-17-(methoxymethoxy)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 70117500
[(2S,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate
CID 171118706
(8R,9S,10S,13S,14S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 12882269

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate?
The IUPAC name of [(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate (CID 71314190) is [(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate?
The canonical SMILES for [(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate is [2H]C1([2H])C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@]1([2H])OS(=O)(=O)O.
What is the InChIKey of [(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate?
The InChIKey is GSLOLTKGVZFNKZ-ZWGJEZJDSA-N. The full InChI is InChI=1S/C19H26O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h7,9,11,14-17H,3-6,8,10H2,1-2H3,(H,21,22,23)/t14-,15-,16-,17+,18-,19-/m0/s1/i6D2,17D.
What are the key properties of [(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate?
[(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate has a molecular weight of 369.50 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate is sourced from PubChem (CID 71314190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).