[(3R,4R,5S,6R,10R,13R)-17-[(2R)-7-(benzenesulfonyl)-6-oxoheptan-2-yl]-6-ethyl-4-fluoro-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C36H53FO6S — CID 160588775

IUPAC[(3R,4R,5S,6R,10R,13R)-17-[(2R)-7-(benzenesulfonyl)-6-oxoheptan-2-yl]-6-ethyl-4-fluoro-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC[C@H]1C(O)C2C3CCC([C@H](C)CCCC(=O)CS(=O)(=O)c4ccccc4)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](OC(C)=O)[C@H](F)[C@@H]12
InChIInChI=1S/C36H53FO6S/c1-6-26-32-33(37)30(43-23(3)38)18-20-36(32,5)29-17-19-35(4)27(15-16-28(35)31(29)34(26)40)22(2)11-10-12-24(39)21-44(41,42)25-13-8-7-9-14-25/h7-9,13-14,22,26-34,40H,6,10-12,15-21H2,1-5H3/t22-,26-,27?,28?,29?,30-,31?,32-,33+,34?,35-,36-/m1/s1
InChIKeyJDMZOYHVGCESME-RWRGDYAHSA-N
MW632.88 g/mol
LogP6.98
Rot. Bonds10

About [(3R,4R,5S,6R,10R,13R)-17-[(2R)-7-(benzenesulfonyl)-6-oxoheptan-2-yl]-6-ethyl-4-fluoro-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3R,4R,5S,6R,10R,13R)-17-[(2R)-7-(benzenesulfonyl)-6-oxoheptan-2-yl]-6-ethyl-4-fluoro-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 160588775) has the molecular formula C36H53FO6S and a molecular weight of 632.88 g/mol. Its IUPAC name is [(3R,4R,5S,6R,10R,13R)-17-[(2R)-7-(benzenesulfonyl)-6-oxoheptan-2-yl]-6-ethyl-4-fluoro-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5S,6R,10R,13R)-17-[(2R)-7-(benzenesulfonyl)-6-oxoheptan-2-yl]-6-ethyl-4-fluoro-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID160588775
Molecular FormulaC36H53FO6S
Molecular Weight632.88 g/mol
Exact Mass632.35
IUPAC Name[(3R,4R,5S,6R,10R,13R)-17-[(2R)-7-(benzenesulfonyl)-6-oxoheptan-2-yl]-6-ethyl-4-fluoro-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC[C@H]1C(O)C2C3CCC([C@H](C)CCCC(=O)CS(=O)(=O)c4ccccc4)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](OC(C)=O)[C@H](F)[C@@H]12
InChIInChI=1S/C36H53FO6S/c1-6-26-32-33(37)30(43-23(3)38)18-20-36(32,5)29-17-19-35(4)27(15-16-28(35)31(29)34(26)40)22(2)11-10-12-24(39)21-44(41,42)25-13-8-7-9-14-25/h7-9,13-14,22,26-34,40H,6,10-12,15-21H2,1-5H3/t22-,26-,27?,28?,29?,30-,31?,32-,33+,34?,35-,36-/m1/s1
InChIKeyJDMZOYHVGCESME-RWRGDYAHSA-N
XLogP6.98
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.88
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R,4R,5S,6R,10R,13R)-17-[(2R)-7-(benzenesulfonyl)-6-oxoheptan-2-yl]-6-ethyl-4-fluoro-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R,10R,13R)-17-[(2R)-7-(benzenesulfonyl)-6-oxoheptan-2-yl]-6-ethyl-4-fluoro-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,4R,5S,6R,10R,13R)-17-[(2R)-7-(benzenesulfonyl)-6-oxoheptan-2-yl]-6-ethyl-4-fluoro-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 160588775) is [(3R,4R,5S,6R,10R,13R)-17-[(2R)-7-(benzenesulfonyl)-6-oxoheptan-2-yl]-6-ethyl-4-fluoro-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5S,6R,10R,13R)-17-[(2R)-7-(benzenesulfonyl)-6-oxoheptan-2-yl]-6-ethyl-4-fluoro-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,4R,5S,6R,10R,13R)-17-[(2R)-7-(benzenesulfonyl)-6-oxoheptan-2-yl]-6-ethyl-4-fluoro-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC[C@H]1C(O)C2C3CCC([C@H](C)CCCC(=O)CS(=O)(=O)c4ccccc4)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](OC(C)=O)[C@H](F)[C@@H]12.
What is the InChIKey of [(3R,4R,5S,6R,10R,13R)-17-[(2R)-7-(benzenesulfonyl)-6-oxoheptan-2-yl]-6-ethyl-4-fluoro-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is JDMZOYHVGCESME-RWRGDYAHSA-N. The full InChI is InChI=1S/C36H53FO6S/c1-6-26-32-33(37)30(43-23(3)38)18-20-36(32,5)29-17-19-35(4)27(15-16-28(35)31(29)34(26)40)22(2)11-10-12-24(39)21-44(41,42)25-13-8-7-9-14-25/h7-9,13-14,22,26-34,40H,6,10-12,15-21H2,1-5H3/t22-,26-,27?,28?,29?,30-,31?,32-,33+,34?,35-,36-/m1/s1.
What are the key properties of [(3R,4R,5S,6R,10R,13R)-17-[(2R)-7-(benzenesulfonyl)-6-oxoheptan-2-yl]-6-ethyl-4-fluoro-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3R,4R,5S,6R,10R,13R)-17-[(2R)-7-(benzenesulfonyl)-6-oxoheptan-2-yl]-6-ethyl-4-fluoro-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 632.88 g/mol, XLogP of 6.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R,10R,13R)-17-[(2R)-7-(benzenesulfonyl)-6-oxoheptan-2-yl]-6-ethyl-4-fluoro-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 160588775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).