(6,17-dihydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl) hydrogen sulfate

C18H20O6S — CID 54575173

IUPAC(6,17-dihydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl) hydrogen sulfate
SMILESCC12CCc3c(cc(O)c4cc(OS(=O)(=O)O)ccc34)C1CCC2O
InChIInChI=1S/C18H20O6S/c1-18-7-6-12-11-3-2-10(24-25(21,22)23)8-14(11)16(19)9-13(12)15(18)4-5-17(18)20/h2-3,8-9,15,17,19-20H,4-7H2,1H3,(H,21,22,23)
InChIKeyYLHVTTFVVCVPCT-UHFFFAOYSA-N
MW364.42 g/mol
LogP2.92
Rot. Bonds2

About (6,17-dihydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl) hydrogen sulfate

(6,17-dihydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl) hydrogen sulfate (PubChem CID 54575173) has the molecular formula C18H20O6S and a molecular weight of 364.42 g/mol. Its IUPAC name is (6,17-dihydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl) hydrogen sulfate.

Molecular Properties

Compound Name(6,17-dihydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl) hydrogen sulfate
PubChem CID54575173
Molecular FormulaC18H20O6S
Molecular Weight364.42 g/mol
Exact Mass364.10
IUPAC Name(6,17-dihydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl) hydrogen sulfate
SMILESCC12CCc3c(cc(O)c4cc(OS(=O)(=O)O)ccc34)C1CCC2O
InChIInChI=1S/C18H20O6S/c1-18-7-6-12-11-3-2-10(24-25(21,22)23)8-14(11)16(19)9-13(12)15(18)4-5-17(18)20/h2-3,8-9,15,17,19-20H,4-7H2,1H3,(H,21,22,23)
InChIKeyYLHVTTFVVCVPCT-UHFFFAOYSA-N
XLogP2.92
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6,17-dihydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl) hydrogen sulfate with MolForge

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Related Compounds

[(13S)-6-hydroxy-13-methyl-17-oxo-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 68857622
[(13S,14S,17S)-6-hydroxy-13-methyl-3-propanoyloxy-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 11749824
[(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
ethane;(13R,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-ol
CID 91344405
(13R,14R,17S)-3-methoxy-13,17-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene
CID 95564593
[(13S,14R,17R)-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 7366945
(9S,14S,17S)-3-fluorosulfonyloxy-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 130224153
(3S,3aS,9bS)-3a-methyl-7-(1-phenyltetrazol-5-yl)oxy-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-ol
CID 101282063
5,6,7,8-tetrahydronaphthalen-2-yl hydrogen sulfate
CID 131851340
6a-methyl-4-methylidene-1,2,3,3a,5,6-hexahydropentalen-1-ol
CID 14262022
(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
(9S,13S,14S,17R)-3-methoxy-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 22789968

Frequently Asked Questions

What is the IUPAC name of (6,17-dihydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl) hydrogen sulfate?
The IUPAC name of (6,17-dihydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl) hydrogen sulfate (CID 54575173) is (6,17-dihydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl) hydrogen sulfate.
What is the SMILES notation for (6,17-dihydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl) hydrogen sulfate?
The canonical SMILES for (6,17-dihydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl) hydrogen sulfate is CC12CCc3c(cc(O)c4cc(OS(=O)(=O)O)ccc34)C1CCC2O.
What is the InChIKey of (6,17-dihydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl) hydrogen sulfate?
The InChIKey is YLHVTTFVVCVPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O6S/c1-18-7-6-12-11-3-2-10(24-25(21,22)23)8-14(11)16(19)9-13(12)15(18)4-5-17(18)20/h2-3,8-9,15,17,19-20H,4-7H2,1H3,(H,21,22,23).
What are the key properties of (6,17-dihydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl) hydrogen sulfate?
(6,17-dihydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl) hydrogen sulfate has a molecular weight of 364.42 g/mol, XLogP of 2.92, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,17-dihydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl) hydrogen sulfate is sourced from PubChem (CID 54575173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).