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

C33H43F3O5S — CID 70018625

IUPAC(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-(4,4,4-trifluorobutylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C[C@H](c3ccc(OCCCCCS(=O)(=O)CCCC(F)(F)F)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C33H43F3O5S/c1-32-21-28(31-26-13-9-24(37)20-23(26)8-12-27(31)29(32)14-15-30(32)38)22-6-10-25(11-7-22)41-17-3-2-4-18-42(39,40)19-5-16-33(34,35)36/h6-7,9-11,13,20,27-31,37-38H,2-5,8,12,14-19,21H2,1H3/t27-,28+,29-,30-,31+,32-/m0/s1
InChIKeyHJLQMCZIVCILDB-LFAPAAFUSA-N
MW608.76 g/mol
LogP7.31
Rot. Bonds11

About (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-(4,4,4-trifluorobutylsulfonyl)pentoxy]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-[5-(4,4,4-trifluorobutylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 70018625) has the molecular formula C33H43F3O5S and a molecular weight of 608.76 g/mol. Its IUPAC name is (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-(4,4,4-trifluorobutylsulfonyl)pentoxy]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-[5-(4,4,4-trifluorobutylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID70018625
Molecular FormulaC33H43F3O5S
Molecular Weight608.76 g/mol
Exact Mass608.28
IUPAC Name(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-(4,4,4-trifluorobutylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C[C@H](c3ccc(OCCCCCS(=O)(=O)CCCC(F)(F)F)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C33H43F3O5S/c1-32-21-28(31-26-13-9-24(37)20-23(26)8-12-27(31)29(32)14-15-30(32)38)22-6-10-25(11-7-22)41-17-3-2-4-18-42(39,40)19-5-16-33(34,35)36/h6-7,9-11,13,20,27-31,37-38H,2-5,8,12,14-19,21H2,1H3/t27-,28+,29-,30-,31+,32-/m0/s1
InChIKeyHJLQMCZIVCILDB-LFAPAAFUSA-N
XLogP7.31
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.76
LogP ≤ 57.31
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-[5-(4,4,4-trifluorobutylsulfonyl)pentoxy]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-[5-(4,4,4-trifluorobutylsulfonyl)pentoxy]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-[5-(4,4,4-trifluorobutylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 70018625) is (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-(4,4,4-trifluorobutylsulfonyl)pentoxy]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-[5-(4,4,4-trifluorobutylsulfonyl)pentoxy]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-[5-(4,4,4-trifluorobutylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12C[C@H](c3ccc(OCCCCCS(=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-[5-(4,4,4-trifluorobutylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is HJLQMCZIVCILDB-LFAPAAFUSA-N. The full InChI is InChI=1S/C33H43F3O5S/c1-32-21-28(31-26-13-9-24(37)20-23(26)8-12-27(31)29(32)14-15-30(32)38)22-6-10-25(11-7-22)41-17-3-2-4-18-42(39,40)19-5-16-33(34,35)36/h6-7,9-11,13,20,27-31,37-38H,2-5,8,12,14-19,21H2,1H3/t27-,28+,29-,30-,31+,32-/m0/s1.
What are the key properties of (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-(4,4,4-trifluorobutylsulfonyl)pentoxy]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-[5-(4,4,4-trifluorobutylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 608.76 g/mol, XLogP of 7.31, 11 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-(4,4,4-trifluorobutylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 70018625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).