(8S,9R,11S,13S,14S,17S)-17-(hydroxymethyl)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C35H45F5O5S — CID 91426013

IUPAC(8S,9R,11S,13S,14S,17S)-17-(hydroxymethyl)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@]12C[C@H](c3ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2CO
InChIInChI=1S/C35H45F5O5S/c1-33-21-30(32-28-14-10-26(42)20-24(28)8-13-29(32)31(33)15-9-25(33)22-41)23-6-11-27(12-7-23)45-17-3-2-4-18-46(43,44)19-5-16-34(36,37)35(38,39)40/h6-7,10-12,14,20,25,29-32,41-42H,2-5,8-9,13,15-19,21-22H2,1H3/t25-,29+,30-,31+,32-,33-/m1/s1
InChIKeyRKCXCGWBIDABPY-WYLZHYDDSA-N
MW672.80 g/mol
LogP8.19
Rot. Bonds13

About (8S,9R,11S,13S,14S,17S)-17-(hydroxymethyl)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(8S,9R,11S,13S,14S,17S)-17-(hydroxymethyl)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 91426013) has the molecular formula C35H45F5O5S and a molecular weight of 672.80 g/mol. Its IUPAC name is (8S,9R,11S,13S,14S,17S)-17-(hydroxymethyl)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8S,9R,11S,13S,14S,17S)-17-(hydroxymethyl)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID91426013
Molecular FormulaC35H45F5O5S
Molecular Weight672.80 g/mol
Exact Mass672.29
IUPAC Name(8S,9R,11S,13S,14S,17S)-17-(hydroxymethyl)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@]12C[C@H](c3ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2CO
InChIInChI=1S/C35H45F5O5S/c1-33-21-30(32-28-14-10-26(42)20-24(28)8-13-29(32)31(33)15-9-25(33)22-41)23-6-11-27(12-7-23)45-17-3-2-4-18-46(43,44)19-5-16-34(36,37)35(38,39)40/h6-7,10-12,14,20,25,29-32,41-42H,2-5,8-9,13,15-19,21-22H2,1H3/t25-,29+,30-,31+,32-,33-/m1/s1
InChIKeyRKCXCGWBIDABPY-WYLZHYDDSA-N
XLogP8.19
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.80
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8S,9R,11S,13S,14S,17S)-17-(hydroxymethyl)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

Fulvestrant
CID 104741
(11beta,17beta)-11-(4-((5-((4,4,5,5,5-Pentafluoropentyl)sulfonyl)pentyl)oxy)phenyl)estra-1,3,5(10)-triene-3,17-diol
CID 6918261
(1S,9R,11S,14S,15S)-15-methyl-9-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol
CID 17756771
13-Methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 3478439
Fulvestrant S enantiomer
CID 91800167
Fulvestrant sulfone
CID 10461567
Fulvestrant (Faslodex)
CID 129009875
Tocris-1047
CID 6604801
(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-(1,1,2,2,2-pentafluoroethylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70694390
(7R,8R,9S,13S,14R,17R)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 73265375
11beta-[9-(4,4,5,5,5-Pentafluoropentane-1-sulfinyl)nonyl]estra-1(10),2,4-triene-3,17beta-diol
CID 44570726
(7beta,9beta,13alpha,17beta)-7-{9-[(R)-(4,4,5,5,5-Pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-Triene-3,17-Diol
CID 57300161

Frequently Asked Questions

What is the IUPAC name of (8S,9R,11S,13S,14S,17S)-17-(hydroxymethyl)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8S,9R,11S,13S,14S,17S)-17-(hydroxymethyl)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 91426013) is (8S,9R,11S,13S,14S,17S)-17-(hydroxymethyl)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8S,9R,11S,13S,14S,17S)-17-(hydroxymethyl)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8S,9R,11S,13S,14S,17S)-17-(hydroxymethyl)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is C[C@]12C[C@H](c3ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2CO.
What is the InChIKey of (8S,9R,11S,13S,14S,17S)-17-(hydroxymethyl)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is RKCXCGWBIDABPY-WYLZHYDDSA-N. The full InChI is InChI=1S/C35H45F5O5S/c1-33-21-30(32-28-14-10-26(42)20-24(28)8-13-29(32)31(33)15-9-25(33)22-41)23-6-11-27(12-7-23)45-17-3-2-4-18-46(43,44)19-5-16-34(36,37)35(38,39)40/h6-7,10-12,14,20,25,29-32,41-42H,2-5,8-9,13,15-19,21-22H2,1H3/t25-,29+,30-,31+,32-,33-/m1/s1.
What are the key properties of (8S,9R,11S,13S,14S,17S)-17-(hydroxymethyl)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
(8S,9R,11S,13S,14S,17S)-17-(hydroxymethyl)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 672.80 g/mol, XLogP of 8.19, 13 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)-17-(hydroxymethyl)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 91426013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).