(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylsulfonyl]pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,17-diol

C37H39F7O5S — CID 21138115

IUPAC(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylsulfonyl]pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,17-diol
SMILESC[C@]12C[C@H](c3ccc(OCCCCCS(=O)(=O)Cc4c(F)c(F)c(C(F)(F)F)c(F)c4F)cc3)[C@@H]3c4cc(O)ccc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C37H39F7O5S/c1-36-18-26(30-24(28(36)13-14-29(36)46)12-8-20-5-9-22(45)17-25(20)30)21-6-10-23(11-7-21)49-15-3-2-4-16-50(47,48)19-27-32(38)34(40)31(37(42,43)44)35(41)33(27)39/h5-7,9-11,17,24,26,28-30,45-46H,2-4,8,12-16,18-19H2,1H3/t24-,26+,28-,29-,30-,36-/m0/s1
InChIKeyPTQAYBMKHSNUGL-MXHOMTCSSA-N
MW728.77 g/mol
LogP8.74
Rot. Bonds10

About (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylsulfonyl]pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,17-diol

(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylsulfonyl]pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,17-diol (PubChem CID 21138115) has the molecular formula C37H39F7O5S and a molecular weight of 728.77 g/mol. Its IUPAC name is (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylsulfonyl]pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,17-diol.

Molecular Properties

Compound Name(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylsulfonyl]pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,17-diol
PubChem CID21138115
Molecular FormulaC37H39F7O5S
Molecular Weight728.77 g/mol
Exact Mass728.24
IUPAC Name(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylsulfonyl]pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,17-diol
SMILESC[C@]12C[C@H](c3ccc(OCCCCCS(=O)(=O)Cc4c(F)c(F)c(C(F)(F)F)c(F)c4F)cc3)[C@@H]3c4cc(O)ccc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C37H39F7O5S/c1-36-18-26(30-24(28(36)13-14-29(36)46)12-8-20-5-9-22(45)17-25(20)30)21-6-10-23(11-7-21)49-15-3-2-4-16-50(47,48)19-27-32(38)34(40)31(37(42,43)44)35(41)33(27)39/h5-7,9-11,17,24,26,28-30,45-46H,2-4,8,12-16,18-19H2,1H3/t24-,26+,28-,29-,30-,36-/m0/s1
InChIKeyPTQAYBMKHSNUGL-MXHOMTCSSA-N
XLogP8.74
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.77
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylsulfonyl]pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,17-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-[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylsulfonyl]pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,17-diol?
The IUPAC name of (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylsulfonyl]pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,17-diol (CID 21138115) is (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylsulfonyl]pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,17-diol.
What is the SMILES notation for (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylsulfonyl]pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,17-diol?
The canonical SMILES for (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylsulfonyl]pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,17-diol is C[C@]12C[C@H](c3ccc(OCCCCCS(=O)(=O)Cc4c(F)c(F)c(C(F)(F)F)c(F)c4F)cc3)[C@@H]3c4cc(O)ccc4CC[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylsulfonyl]pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,17-diol?
The InChIKey is PTQAYBMKHSNUGL-MXHOMTCSSA-N. The full InChI is InChI=1S/C37H39F7O5S/c1-36-18-26(30-24(28(36)13-14-29(36)46)12-8-20-5-9-22(45)17-25(20)30)21-6-10-23(11-7-21)49-15-3-2-4-16-50(47,48)19-27-32(38)34(40)31(37(42,43)44)35(41)33(27)39/h5-7,9-11,17,24,26,28-30,45-46H,2-4,8,12-16,18-19H2,1H3/t24-,26+,28-,29-,30-,36-/m0/s1.
What are the key properties of (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylsulfonyl]pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,17-diol?
(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylsulfonyl]pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,17-diol has a molecular weight of 728.77 g/mol, XLogP of 8.74, 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-[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylsulfonyl]pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,17-diol is sourced from PubChem (CID 21138115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).