(1S,3aS,5R,6S,7aS)-5-(4-hydroxyphenyl)-7a-methyl-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol

C32H41F5O5S — CID 15871080

IUPAC(1S,3aS,5R,6S,7aS)-5-(4-hydroxyphenyl)-7a-methyl-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol
SMILESC[C@]12C[C@H](c3ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc3)[C@H](c3ccc(O)cc3)C[C@@H]1CC[C@@H]2O
InChIInChI=1S/C32H41F5O5S/c1-30-21-28(27(20-24(30)10-15-29(30)39)22-6-11-25(38)12-7-22)23-8-13-26(14-9-23)42-17-3-2-4-18-43(40,41)19-5-16-31(33,34)32(35,36)37/h6-9,11-14,24,27-29,38-39H,2-5,10,15-21H2,1H3/t24-,27-,28+,29-,30-/m0/s1
InChIKeyKLDQJRCZKNOZIB-HTJGQTEWSA-N
MW632.73 g/mol
LogP7.77
Rot. Bonds13

About (1S,3aS,5R,6S,7aS)-5-(4-hydroxyphenyl)-7a-methyl-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol

(1S,3aS,5R,6S,7aS)-5-(4-hydroxyphenyl)-7a-methyl-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol (PubChem CID 15871080) has the molecular formula C32H41F5O5S and a molecular weight of 632.73 g/mol. Its IUPAC name is (1S,3aS,5R,6S,7aS)-5-(4-hydroxyphenyl)-7a-methyl-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol.

Molecular Properties

Compound Name(1S,3aS,5R,6S,7aS)-5-(4-hydroxyphenyl)-7a-methyl-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol
PubChem CID15871080
Molecular FormulaC32H41F5O5S
Molecular Weight632.73 g/mol
Exact Mass632.26
IUPAC Name(1S,3aS,5R,6S,7aS)-5-(4-hydroxyphenyl)-7a-methyl-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol
SMILESC[C@]12C[C@H](c3ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc3)[C@H](c3ccc(O)cc3)C[C@@H]1CC[C@@H]2O
InChIInChI=1S/C32H41F5O5S/c1-30-21-28(27(20-24(30)10-15-29(30)39)22-6-11-25(38)12-7-22)23-8-13-26(14-9-23)42-17-3-2-4-18-43(40,41)19-5-16-31(33,34)32(35,36)37/h6-9,11-14,24,27-29,38-39H,2-5,10,15-21H2,1H3/t24-,27-,28+,29-,30-/m0/s1
InChIKeyKLDQJRCZKNOZIB-HTJGQTEWSA-N
XLogP7.77
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.73
LogP ≤ 57.77
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 (1S,3aS,5R,6S,7aS)-5-(4-hydroxyphenyl)-7a-methyl-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-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 (1S,3aS,5R,6S,7aS)-5-(4-hydroxyphenyl)-7a-methyl-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol?
The IUPAC name of (1S,3aS,5R,6S,7aS)-5-(4-hydroxyphenyl)-7a-methyl-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol (CID 15871080) is (1S,3aS,5R,6S,7aS)-5-(4-hydroxyphenyl)-7a-methyl-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol.
What is the SMILES notation for (1S,3aS,5R,6S,7aS)-5-(4-hydroxyphenyl)-7a-methyl-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol?
The canonical SMILES for (1S,3aS,5R,6S,7aS)-5-(4-hydroxyphenyl)-7a-methyl-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol is C[C@]12C[C@H](c3ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc3)[C@H](c3ccc(O)cc3)C[C@@H]1CC[C@@H]2O.
What is the InChIKey of (1S,3aS,5R,6S,7aS)-5-(4-hydroxyphenyl)-7a-methyl-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol?
The InChIKey is KLDQJRCZKNOZIB-HTJGQTEWSA-N. The full InChI is InChI=1S/C32H41F5O5S/c1-30-21-28(27(20-24(30)10-15-29(30)39)22-6-11-25(38)12-7-22)23-8-13-26(14-9-23)42-17-3-2-4-18-43(40,41)19-5-16-31(33,34)32(35,36)37/h6-9,11-14,24,27-29,38-39H,2-5,10,15-21H2,1H3/t24-,27-,28+,29-,30-/m0/s1.
What are the key properties of (1S,3aS,5R,6S,7aS)-5-(4-hydroxyphenyl)-7a-methyl-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol?
(1S,3aS,5R,6S,7aS)-5-(4-hydroxyphenyl)-7a-methyl-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol has a molecular weight of 632.73 g/mol, XLogP of 7.77, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,5R,6S,7aS)-5-(4-hydroxyphenyl)-7a-methyl-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol is sourced from PubChem (CID 15871080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).