[(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

C18H22O6S — CID 102187598

IUPAC[(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
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4[C@@H](OS(=O)(=O)O)C[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C18H22O6S/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(24-25(21,22)23)9-13(12)15(18)4-5-17(18)20/h2-3,8,12-13,15-16,19H,4-7,9H2,1H3,(H,21,22,23)/t12-,13-,15+,16+,18+/m1/s1
InChIKeyWHPRFHQMBCXYMD-WUAUYOTNSA-N
MW366.44 g/mol
LogP3.14
Rot. Bonds2

About [(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

[(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 (PubChem CID 102187598) has the molecular formula C18H22O6S and a molecular weight of 366.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102187598
Molecular FormulaC18H22O6S
Molecular Weight366.44 g/mol
Exact Mass366.11
IUPAC Name[(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
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4[C@@H](OS(=O)(=O)O)C[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C18H22O6S/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(24-25(21,22)23)9-13(12)15(18)4-5-17(18)20/h2-3,8,12-13,15-16,19H,4-7,9H2,1H3,(H,21,22,23)/t12-,13-,15+,16+,18+/m1/s1
InChIKeyWHPRFHQMBCXYMD-WUAUYOTNSA-N
XLogP3.14
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

3-hydroxy-6,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane
CID 143906778
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
disodium;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;sulfate
CID 67173309
(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
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
6-methoxy-13-methyl-3-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 631010
(8R,9S,13S,14S)-6-ethylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
CID 90755801
(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonic acid
CID 18641944
(8R,9R,13S,14R)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-6,17-dione
CID 139026149
(8R,9S,13S,14S,17E)-6-methoxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 20845660
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;propanoic acid
CID 70249136
(6R,13S,17Z)-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol
CID 59958339

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@]12CC[C@@H]3c4ccc(O)cc4[C@@H](OS(=O)(=O)O)C[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of [(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?
The InChIKey is WHPRFHQMBCXYMD-WUAUYOTNSA-N. The full InChI is InChI=1S/C18H22O6S/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(24-25(21,22)23)9-13(12)15(18)4-5-17(18)20/h2-3,8,12-13,15-16,19H,4-7,9H2,1H3,(H,21,22,23)/t12-,13-,15+,16+,18+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 366.44 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102187598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).