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

C34H45F3O5S — CID 70018664

IUPAC(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[6-(4,4,4-trifluorobutylsulfonyl)hexoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C[C@H](c3ccc(OCCCCCCS(=O)(=O)CCCC(F)(F)F)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C34H45F3O5S/c1-33-22-29(32-27-14-10-25(38)21-24(27)9-13-28(32)30(33)15-16-31(33)39)23-7-11-26(12-8-23)42-18-4-2-3-5-19-43(40,41)20-6-17-34(35,36)37/h7-8,10-12,14,21,28-32,38-39H,2-6,9,13,15-20,22H2,1H3/t28-,29+,30-,31-,32+,33-/m0/s1
InChIKeyDUMBXJKTXOMZSF-VVRUPBQJSA-N
MW622.79 g/mol
LogP7.70
Rot. Bonds12

About (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[6-(4,4,4-trifluorobutylsulfonyl)hexoxy]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-[6-(4,4,4-trifluorobutylsulfonyl)hexoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 70018664) has the molecular formula C34H45F3O5S and a molecular weight of 622.79 g/mol. Its IUPAC name is (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[6-(4,4,4-trifluorobutylsulfonyl)hexoxy]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-[6-(4,4,4-trifluorobutylsulfonyl)hexoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID70018664
Molecular FormulaC34H45F3O5S
Molecular Weight622.79 g/mol
Exact Mass622.29
IUPAC Name(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[6-(4,4,4-trifluorobutylsulfonyl)hexoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C[C@H](c3ccc(OCCCCCCS(=O)(=O)CCCC(F)(F)F)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C34H45F3O5S/c1-33-22-29(32-27-14-10-25(38)21-24(27)9-13-28(32)30(33)15-16-31(33)39)23-7-11-26(12-8-23)42-18-4-2-3-5-19-43(40,41)20-6-17-34(35,36)37/h7-8,10-12,14,21,28-32,38-39H,2-6,9,13,15-20,22H2,1H3/t28-,29+,30-,31-,32+,33-/m0/s1
InChIKeyDUMBXJKTXOMZSF-VVRUPBQJSA-N
XLogP7.70
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.79
LogP ≤ 57.70
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-[6-(4,4,4-trifluorobutylsulfonyl)hexoxy]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-[6-(4,4,4-trifluorobutylsulfonyl)hexoxy]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-[6-(4,4,4-trifluorobutylsulfonyl)hexoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 70018664) is (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[6-(4,4,4-trifluorobutylsulfonyl)hexoxy]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-[6-(4,4,4-trifluorobutylsulfonyl)hexoxy]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-[6-(4,4,4-trifluorobutylsulfonyl)hexoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12C[C@H](c3ccc(OCCCCCCS(=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-[6-(4,4,4-trifluorobutylsulfonyl)hexoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is DUMBXJKTXOMZSF-VVRUPBQJSA-N. The full InChI is InChI=1S/C34H45F3O5S/c1-33-22-29(32-27-14-10-25(38)21-24(27)9-13-28(32)30(33)15-16-31(33)39)23-7-11-26(12-8-23)42-18-4-2-3-5-19-43(40,41)20-6-17-34(35,36)37/h7-8,10-12,14,21,28-32,38-39H,2-6,9,13,15-20,22H2,1H3/t28-,29+,30-,31-,32+,33-/m0/s1.
What are the key properties of (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[6-(4,4,4-trifluorobutylsulfonyl)hexoxy]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-[6-(4,4,4-trifluorobutylsulfonyl)hexoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 622.79 g/mol, XLogP of 7.70, 12 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-[6-(4,4,4-trifluorobutylsulfonyl)hexoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 70018664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).