[(6S,7R,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-methylsulfonyloxy-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate

C23H36O7S2 — CID 88835244

IUPAC[(6S,7R,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-methylsulfonyloxy-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate
SMILESCC[C@H]1CC[C@H]2[C@@H]3[C@@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H36O7S2/c1-6-14-7-8-16-19-17(10-12-22(14,16)2)23(3)11-9-15(24)13-18(23)20(29-31(4,25)26)21(19)30-32(5,27)28/h13-14,16-17,19-21H,6-12H2,1-5H3/t14-,16-,17-,19-,20-,21+,22+,23+/m0/s1
InChIKeyQKGDYIXRBBQJNI-BBFHWCNGSA-N
MW488.67 g/mol
LogP3.45
Rot. Bonds5

About [(6S,7R,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-methylsulfonyloxy-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate

[(6S,7R,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-methylsulfonyloxy-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate (PubChem CID 88835244) has the molecular formula C23H36O7S2 and a molecular weight of 488.67 g/mol. Its IUPAC name is [(6S,7R,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-methylsulfonyloxy-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate.

Molecular Properties

Compound Name[(6S,7R,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-methylsulfonyloxy-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate
PubChem CID88835244
Molecular FormulaC23H36O7S2
Molecular Weight488.67 g/mol
Exact Mass488.19
IUPAC Name[(6S,7R,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-methylsulfonyloxy-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate
SMILESCC[C@H]1CC[C@H]2[C@@H]3[C@@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H36O7S2/c1-6-14-7-8-16-19-17(10-12-22(14,16)2)23(3)11-9-15(24)13-18(23)20(29-31(4,25)26)21(19)30-32(5,27)28/h13-14,16-17,19-21H,6-12H2,1-5H3/t14-,16-,17-,19-,20-,21+,22+,23+/m0/s1
InChIKeyQKGDYIXRBBQJNI-BBFHWCNGSA-N
XLogP3.45
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(6S,7R,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-methylsulfonyloxy-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate with MolForge

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Related Compounds

17-ethyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 20713714
(8R,9S,10R,13S,14S,17S)-6-ethyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 171351009
(2R,4S,10R,14R,15R)-10,14-dimethyl-15-[(2R)-pentan-2-yl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 147067643
(7S,17S)-17-ethyl-6,7,13-trimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 59974531
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 56620274
(8R,9S,10R,13S,14S)-6-ethyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 21125678
(8S,9S,10R,13S,14S,17S)-17-(hydroxymethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 14377617
(8S,9S,10R,13R,14S,17S)-17-ethyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 54044201
17-(2-methoxyethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162857897
(8S,9R,10R,13S,14S)-6-formyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 91011869
(6R,9S,10R,13S,14S,17S)-6,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 76973615
(10R,13R,17S)-17-ethyl-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 162357955

Frequently Asked Questions

What is the IUPAC name of [(6S,7R,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-methylsulfonyloxy-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate?
The IUPAC name of [(6S,7R,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-methylsulfonyloxy-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate (CID 88835244) is [(6S,7R,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-methylsulfonyloxy-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate.
What is the SMILES notation for [(6S,7R,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-methylsulfonyloxy-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate?
The canonical SMILES for [(6S,7R,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-methylsulfonyloxy-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate is CC[C@H]1CC[C@H]2[C@@H]3[C@@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(6S,7R,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-methylsulfonyloxy-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate?
The InChIKey is QKGDYIXRBBQJNI-BBFHWCNGSA-N. The full InChI is InChI=1S/C23H36O7S2/c1-6-14-7-8-16-19-17(10-12-22(14,16)2)23(3)11-9-15(24)13-18(23)20(29-31(4,25)26)21(19)30-32(5,27)28/h13-14,16-17,19-21H,6-12H2,1-5H3/t14-,16-,17-,19-,20-,21+,22+,23+/m0/s1.
What are the key properties of [(6S,7R,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-methylsulfonyloxy-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate?
[(6S,7R,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-methylsulfonyloxy-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate has a molecular weight of 488.67 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7R,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-methylsulfonyloxy-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate is sourced from PubChem (CID 88835244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).