(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[4-(4,4,4-trifluorobutylsulfonyl)butoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C32H41F3O5S — CID 70020138

IUPAC(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[4-(4,4,4-trifluorobutylsulfonyl)butoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C[C@H](c3ccc(OCCCCS(=O)(=O)CCCC(F)(F)F)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C32H41F3O5S/c1-31-20-27(30-25-12-8-23(36)19-22(25)7-11-26(30)28(31)13-14-29(31)37)21-5-9-24(10-6-21)40-16-2-3-17-41(38,39)18-4-15-32(33,34)35/h5-6,8-10,12,19,26-30,36-37H,2-4,7,11,13-18,20H2,1H3/t26-,27+,28-,29-,30+,31-/m0/s1
InChIKeyKTCSXSZEGVXABJ-YYPWWLTISA-N
MW594.74 g/mol
LogP6.92
Rot. Bonds10

About (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[4-(4,4,4-trifluorobutylsulfonyl)butoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[4-(4,4,4-trifluorobutylsulfonyl)butoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 70020138) has the molecular formula C32H41F3O5S and a molecular weight of 594.74 g/mol. Its IUPAC name is (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[4-(4,4,4-trifluorobutylsulfonyl)butoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[4-(4,4,4-trifluorobutylsulfonyl)butoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID70020138
Molecular FormulaC32H41F3O5S
Molecular Weight594.74 g/mol
Exact Mass594.26
IUPAC Name(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[4-(4,4,4-trifluorobutylsulfonyl)butoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C[C@H](c3ccc(OCCCCS(=O)(=O)CCCC(F)(F)F)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C32H41F3O5S/c1-31-20-27(30-25-12-8-23(36)19-22(25)7-11-26(30)28(31)13-14-29(31)37)21-5-9-24(10-6-21)40-16-2-3-17-41(38,39)18-4-15-32(33,34)35/h5-6,8-10,12,19,26-30,36-37H,2-4,7,11,13-18,20H2,1H3/t26-,27+,28-,29-,30+,31-/m0/s1
InChIKeyKTCSXSZEGVXABJ-YYPWWLTISA-N
XLogP6.92
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.74
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[4-(4,4,4-trifluorobutylsulfonyl)butoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[4-(4,4,4-trifluorobutylsulfonyl)butoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[4-(4,4,4-trifluorobutylsulfonyl)butoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 70020138) is (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[4-(4,4,4-trifluorobutylsulfonyl)butoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[4-(4,4,4-trifluorobutylsulfonyl)butoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[4-(4,4,4-trifluorobutylsulfonyl)butoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12C[C@H](c3ccc(OCCCCS(=O)(=O)CCCC(F)(F)F)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[4-(4,4,4-trifluorobutylsulfonyl)butoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is KTCSXSZEGVXABJ-YYPWWLTISA-N. The full InChI is InChI=1S/C32H41F3O5S/c1-31-20-27(30-25-12-8-23(36)19-22(25)7-11-26(30)28(31)13-14-29(31)37)21-5-9-24(10-6-21)40-16-2-3-17-41(38,39)18-4-15-32(33,34)35/h5-6,8-10,12,19,26-30,36-37H,2-4,7,11,13-18,20H2,1H3/t26-,27+,28-,29-,30+,31-/m0/s1.
What are the key properties of (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[4-(4,4,4-trifluorobutylsulfonyl)butoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[4-(4,4,4-trifluorobutylsulfonyl)butoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 594.74 g/mol, XLogP of 6.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[4-(4,4,4-trifluorobutylsulfonyl)butoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 70020138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).