(8S,9S,11S,13S,14S,17S)-11-[3-(2-fluoroethoxy)propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C23H33FO3 — CID 53326924

IUPAC(8S,9S,11S,13S,14S,17S)-11-[3-(2-fluoroethoxy)propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C[C@H](CCCOCCF)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C23H33FO3/c1-23-14-16(3-2-11-27-12-10-24)22-18-7-5-17(25)13-15(18)4-6-19(22)20(23)8-9-21(23)26/h5,7,13,16,19-22,25-26H,2-4,6,8-12,14H2,1H3/t16-,19-,20-,21-,22+,23-/m0/s1
InChIKeyQDQIJIRAHOMIEE-CLWFVZRMSA-N
MW376.51 g/mol
LogP4.60
Rot. Bonds6

About (8S,9S,11S,13S,14S,17S)-11-[3-(2-fluoroethoxy)propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(8S,9S,11S,13S,14S,17S)-11-[3-(2-fluoroethoxy)propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 53326924) has the molecular formula C23H33FO3 and a molecular weight of 376.51 g/mol. Its IUPAC name is (8S,9S,11S,13S,14S,17S)-11-[3-(2-fluoroethoxy)propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8S,9S,11S,13S,14S,17S)-11-[3-(2-fluoroethoxy)propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID53326924
Molecular FormulaC23H33FO3
Molecular Weight376.51 g/mol
Exact Mass376.24
IUPAC Name(8S,9S,11S,13S,14S,17S)-11-[3-(2-fluoroethoxy)propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C[C@H](CCCOCCF)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C23H33FO3/c1-23-14-16(3-2-11-27-12-10-24)22-18-7-5-17(25)13-15(18)4-6-19(22)20(23)8-9-21(23)26/h5,7,13,16,19-22,25-26H,2-4,6,8-12,14H2,1H3/t16-,19-,20-,21-,22+,23-/m0/s1
InChIKeyQDQIJIRAHOMIEE-CLWFVZRMSA-N
XLogP4.60
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9S,11S,13S,14S,17S)-11-[3-(2-fluoroethoxy)propyl]-13-methyl-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,9S,11S,13S,14S,17S)-11-[3-(2-fluoroethoxy)propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8S,9S,11S,13S,14S,17S)-11-[3-(2-fluoroethoxy)propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 53326924) is (8S,9S,11S,13S,14S,17S)-11-[3-(2-fluoroethoxy)propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8S,9S,11S,13S,14S,17S)-11-[3-(2-fluoroethoxy)propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8S,9S,11S,13S,14S,17S)-11-[3-(2-fluoroethoxy)propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12C[C@H](CCCOCCF)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of (8S,9S,11S,13S,14S,17S)-11-[3-(2-fluoroethoxy)propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is QDQIJIRAHOMIEE-CLWFVZRMSA-N. The full InChI is InChI=1S/C23H33FO3/c1-23-14-16(3-2-11-27-12-10-24)22-18-7-5-17(25)13-15(18)4-6-19(22)20(23)8-9-21(23)26/h5,7,13,16,19-22,25-26H,2-4,6,8-12,14H2,1H3/t16-,19-,20-,21-,22+,23-/m0/s1.
What are the key properties of (8S,9S,11S,13S,14S,17S)-11-[3-(2-fluoroethoxy)propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(8S,9S,11S,13S,14S,17S)-11-[3-(2-fluoroethoxy)propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 376.51 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,11S,13S,14S,17S)-11-[3-(2-fluoroethoxy)propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 53326924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).