(8S,9R,11S,13S,14S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C31H40FNO2 — CID 11070823

IUPAC(8S,9R,11S,13S,14S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@]12C[C@H](c3ccc(OCCN4CCCCC4)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2F
InChIInChI=1S/C31H40FNO2/c1-31-20-27(21-5-9-24(10-6-21)35-18-17-33-15-3-2-4-16-33)30-25-12-8-23(34)19-22(25)7-11-26(30)28(31)13-14-29(31)32/h5-6,8-10,12,19,26-30,34H,2-4,7,11,13-18,20H2,1H3/t26-,27+,28-,29+,30+,31-/m0/s1
InChIKeyIGXJMUFHQIUDKB-CHKHYATOSA-N
MW477.66 g/mol
LogP6.84
Rot. Bonds5

About (8S,9R,11S,13S,14S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(8S,9R,11S,13S,14S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 11070823) has the molecular formula C31H40FNO2 and a molecular weight of 477.66 g/mol. Its IUPAC name is (8S,9R,11S,13S,14S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8S,9R,11S,13S,14S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID11070823
Molecular FormulaC31H40FNO2
Molecular Weight477.66 g/mol
Exact Mass477.30
IUPAC Name(8S,9R,11S,13S,14S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@]12C[C@H](c3ccc(OCCN4CCCCC4)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2F
InChIInChI=1S/C31H40FNO2/c1-31-20-27(21-5-9-24(10-6-21)35-18-17-33-15-3-2-4-16-33)30-25-12-8-23(34)19-22(25)7-11-26(30)28(31)13-14-29(31)32/h5-6,8-10,12,19,26-30,34H,2-4,7,11,13-18,20H2,1H3/t26-,27+,28-,29+,30+,31-/m0/s1
InChIKeyIGXJMUFHQIUDKB-CHKHYATOSA-N
XLogP6.84
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.66
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8S,9R,11S,13S,14S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

[(8S,9R,11S,13S,14S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 68852407
(8S,9R,11S,13S,14S)-17-iodo-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
CID 22096316
(8S,9R,11S,13S,14S,17S)-11-[4-(2-iodoethoxy)phenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10792026
(5S,6R)-6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 22865212
(5S,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 10527520
(8S,11S,13S,14S,17S)-11-[4-[1-(cyclopropylmethyl)azetidin-3-yl]oxyphenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57406861
(8S,9R,11S,13S,14S,17S)-4-chloro-13-methyl-11-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70128352
1-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]imidazolidin-2-one
CID 67681794
2-(4-hydroxyphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1H-inden-5-ol
CID 54766104
N-butyl-2-[5-[4-[(8S,9R,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfanyl]-N-methylacetamide
CID 21121480
(8S,11S,13S,14S,17R)-11-(4-cyclopropylphenyl)-13-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-17-prop-2-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 177277192
1-(4-chlorophenyl)-3-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]urea
CID 67683270

Frequently Asked Questions

What is the IUPAC name of (8S,9R,11S,13S,14S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8S,9R,11S,13S,14S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 11070823) is (8S,9R,11S,13S,14S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8S,9R,11S,13S,14S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8S,9R,11S,13S,14S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is C[C@]12C[C@H](c3ccc(OCCN4CCCCC4)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2F.
What is the InChIKey of (8S,9R,11S,13S,14S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is IGXJMUFHQIUDKB-CHKHYATOSA-N. The full InChI is InChI=1S/C31H40FNO2/c1-31-20-27(21-5-9-24(10-6-21)35-18-17-33-15-3-2-4-16-33)30-25-12-8-23(34)19-22(25)7-11-26(30)28(31)13-14-29(31)32/h5-6,8-10,12,19,26-30,34H,2-4,7,11,13-18,20H2,1H3/t26-,27+,28-,29+,30+,31-/m0/s1.
What are the key properties of (8S,9R,11S,13S,14S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
(8S,9R,11S,13S,14S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 477.66 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,11S,13S,14S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 11070823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).