(13R,17S)-13-[2-[3-(butylsulfonylmethyl)phenoxy]ethyl]-17-hydroxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C30H42O5S — CID 11420931

IUPAC(13R,17S)-13-[2-[3-(butylsulfonylmethyl)phenoxy]ethyl]-17-hydroxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCCCCS(=O)(=O)Cc1cccc(OCC[C@]23CCC4C5CCC(=O)C=C5CCC4C2CC[C@@H]3O)c1
InChIInChI=1S/C30H42O5S/c1-2-3-17-36(33,34)20-21-5-4-6-24(18-21)35-16-15-30-14-13-26-25-10-8-23(31)19-22(25)7-9-27(26)28(30)11-12-29(30)32/h4-6,18-19,25-29,32H,2-3,7-17,20H2,1H3/t25?,26?,27?,28?,29-,30+/m0/s1
InChIKeyWUHUNKJMUWFGTM-IFNBDZAXSA-N
MW514.73 g/mol
LogP5.65
Rot. Bonds9

About (13R,17S)-13-[2-[3-(butylsulfonylmethyl)phenoxy]ethyl]-17-hydroxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

(13R,17S)-13-[2-[3-(butylsulfonylmethyl)phenoxy]ethyl]-17-hydroxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 11420931) has the molecular formula C30H42O5S and a molecular weight of 514.73 g/mol. Its IUPAC name is (13R,17S)-13-[2-[3-(butylsulfonylmethyl)phenoxy]ethyl]-17-hydroxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(13R,17S)-13-[2-[3-(butylsulfonylmethyl)phenoxy]ethyl]-17-hydroxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID11420931
Molecular FormulaC30H42O5S
Molecular Weight514.73 g/mol
Exact Mass514.28
IUPAC Name(13R,17S)-13-[2-[3-(butylsulfonylmethyl)phenoxy]ethyl]-17-hydroxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCCCCS(=O)(=O)Cc1cccc(OCC[C@]23CCC4C5CCC(=O)C=C5CCC4C2CC[C@@H]3O)c1
InChIInChI=1S/C30H42O5S/c1-2-3-17-36(33,34)20-21-5-4-6-24(18-21)35-16-15-30-14-13-26-25-10-8-23(31)19-22(25)7-9-27(26)28(30)11-12-29(30)32/h4-6,18-19,25-29,32H,2-3,7-17,20H2,1H3/t25?,26?,27?,28?,29-,30+/m0/s1
InChIKeyWUHUNKJMUWFGTM-IFNBDZAXSA-N
XLogP5.65
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.73
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (13R,17S)-13-[2-[3-(butylsulfonylmethyl)phenoxy]ethyl]-17-hydroxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13R,17S)-13-[2-[3-(butylsulfonylmethyl)phenoxy]ethyl]-17-hydroxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (13R,17S)-13-[2-[3-(butylsulfonylmethyl)phenoxy]ethyl]-17-hydroxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 11420931) is (13R,17S)-13-[2-[3-(butylsulfonylmethyl)phenoxy]ethyl]-17-hydroxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (13R,17S)-13-[2-[3-(butylsulfonylmethyl)phenoxy]ethyl]-17-hydroxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (13R,17S)-13-[2-[3-(butylsulfonylmethyl)phenoxy]ethyl]-17-hydroxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is CCCCS(=O)(=O)Cc1cccc(OCC[C@]23CCC4C5CCC(=O)C=C5CCC4C2CC[C@@H]3O)c1.
What is the InChIKey of (13R,17S)-13-[2-[3-(butylsulfonylmethyl)phenoxy]ethyl]-17-hydroxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is WUHUNKJMUWFGTM-IFNBDZAXSA-N. The full InChI is InChI=1S/C30H42O5S/c1-2-3-17-36(33,34)20-21-5-4-6-24(18-21)35-16-15-30-14-13-26-25-10-8-23(31)19-22(25)7-9-27(26)28(30)11-12-29(30)32/h4-6,18-19,25-29,32H,2-3,7-17,20H2,1H3/t25?,26?,27?,28?,29-,30+/m0/s1.
What are the key properties of (13R,17S)-13-[2-[3-(butylsulfonylmethyl)phenoxy]ethyl]-17-hydroxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(13R,17S)-13-[2-[3-(butylsulfonylmethyl)phenoxy]ethyl]-17-hydroxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 514.73 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,17S)-13-[2-[3-(butylsulfonylmethyl)phenoxy]ethyl]-17-hydroxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 11420931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).