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

C22H31FO3 — CID 53317288

IUPAC(8S,9S,11R,13S,14S,17S)-11-[2-(2-fluoroethoxy)ethyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C[C@H](CCOCCF)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C22H31FO3/c1-22-13-15(8-10-26-11-9-23)21-17-5-3-16(24)12-14(17)2-4-18(21)19(22)6-7-20(22)25/h3,5,12,15,18-21,24-25H,2,4,6-11,13H2,1H3/t15-,18-,19-,20-,21+,22-/m0/s1
InChIKeyNHMZVMVWBFWDCK-USUWBSJTSA-N
MW362.49 g/mol
LogP4.21
Rot. Bonds5

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

(8S,9S,11R,13S,14S,17S)-11-[2-(2-fluoroethoxy)ethyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 53317288) has the molecular formula C22H31FO3 and a molecular weight of 362.49 g/mol. Its IUPAC name is (8S,9S,11R,13S,14S,17S)-11-[2-(2-fluoroethoxy)ethyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8S,9S,11R,13S,14S,17S)-11-[2-(2-fluoroethoxy)ethyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID53317288
Molecular FormulaC22H31FO3
Molecular Weight362.49 g/mol
Exact Mass362.23
IUPAC Name(8S,9S,11R,13S,14S,17S)-11-[2-(2-fluoroethoxy)ethyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C[C@H](CCOCCF)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C22H31FO3/c1-22-13-15(8-10-26-11-9-23)21-17-5-3-16(24)12-14(17)2-4-18(21)19(22)6-7-20(22)25/h3,5,12,15,18-21,24-25H,2,4,6-11,13H2,1H3/t15-,18-,19-,20-,21+,22-/m0/s1
InChIKeyNHMZVMVWBFWDCK-USUWBSJTSA-N
XLogP4.21
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9S,11R,13S,14S,17S)-11-[2-(2-fluoroethoxy)ethyl]-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,11R,13S,14S,17S)-11-[2-(2-fluoroethoxy)ethyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8S,9S,11R,13S,14S,17S)-11-[2-(2-fluoroethoxy)ethyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 53317288) is (8S,9S,11R,13S,14S,17S)-11-[2-(2-fluoroethoxy)ethyl]-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,11R,13S,14S,17S)-11-[2-(2-fluoroethoxy)ethyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8S,9S,11R,13S,14S,17S)-11-[2-(2-fluoroethoxy)ethyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12C[C@H](CCOCCF)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of (8S,9S,11R,13S,14S,17S)-11-[2-(2-fluoroethoxy)ethyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is NHMZVMVWBFWDCK-USUWBSJTSA-N. The full InChI is InChI=1S/C22H31FO3/c1-22-13-15(8-10-26-11-9-23)21-17-5-3-16(24)12-14(17)2-4-18(21)19(22)6-7-20(22)25/h3,5,12,15,18-21,24-25H,2,4,6-11,13H2,1H3/t15-,18-,19-,20-,21+,22-/m0/s1.
What are the key properties of (8S,9S,11R,13S,14S,17S)-11-[2-(2-fluoroethoxy)ethyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(8S,9S,11R,13S,14S,17S)-11-[2-(2-fluoroethoxy)ethyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 362.49 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,11R,13S,14S,17S)-11-[2-(2-fluoroethoxy)ethyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 53317288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).