4-[(13S,15S)-17-fluoro-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one

C26H34FNO3 — CID 66859764

IUPAC4-[(13S,15S)-17-fluoro-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one
SMILESC[C@]12CCC3c4ccc(O)cc4CCC3C1C(CCCC(=O)N1CCOCC1)C=C2F
InChIInChI=1S/C26H34FNO3/c1-26-10-9-21-20-8-6-19(29)15-17(20)5-7-22(21)25(26)18(16-23(26)27)3-2-4-24(30)28-11-13-31-14-12-28/h6,8,15-16,18,21-22,25,29H,2-5,7,9-14H2,1H3/t18?,21?,22?,25?,26-/m1/s1
InChIKeyHRXJLLVTEBXJOB-VQAXRFOYSA-N
MW427.56 g/mol
LogP4.97
Rot. Bonds4

About 4-[(13S,15S)-17-fluoro-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one

4-[(13S,15S)-17-fluoro-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one (PubChem CID 66859764) has the molecular formula C26H34FNO3 and a molecular weight of 427.56 g/mol. Its IUPAC name is 4-[(13S,15S)-17-fluoro-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name4-[(13S,15S)-17-fluoro-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one
PubChem CID66859764
Molecular FormulaC26H34FNO3
Molecular Weight427.56 g/mol
Exact Mass427.25
IUPAC Name4-[(13S,15S)-17-fluoro-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one
SMILESC[C@]12CCC3c4ccc(O)cc4CCC3C1C(CCCC(=O)N1CCOCC1)C=C2F
InChIInChI=1S/C26H34FNO3/c1-26-10-9-21-20-8-6-19(29)15-17(20)5-7-22(21)25(26)18(16-23(26)27)3-2-4-24(30)28-11-13-31-14-12-28/h6,8,15-16,18,21-22,25,29H,2-5,7,9-14H2,1H3/t18?,21?,22?,25?,26-/m1/s1
InChIKeyHRXJLLVTEBXJOB-VQAXRFOYSA-N
XLogP4.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(13S,15S)-17-fluoro-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(13S,15S)-17-fluoro-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one?
The IUPAC name of 4-[(13S,15S)-17-fluoro-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one (CID 66859764) is 4-[(13S,15S)-17-fluoro-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 4-[(13S,15S)-17-fluoro-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one?
The canonical SMILES for 4-[(13S,15S)-17-fluoro-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one is C[C@]12CCC3c4ccc(O)cc4CCC3C1C(CCCC(=O)N1CCOCC1)C=C2F.
What is the InChIKey of 4-[(13S,15S)-17-fluoro-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one?
The InChIKey is HRXJLLVTEBXJOB-VQAXRFOYSA-N. The full InChI is InChI=1S/C26H34FNO3/c1-26-10-9-21-20-8-6-19(29)15-17(20)5-7-22(21)25(26)18(16-23(26)27)3-2-4-24(30)28-11-13-31-14-12-28/h6,8,15-16,18,21-22,25,29H,2-5,7,9-14H2,1H3/t18?,21?,22?,25?,26-/m1/s1.
What are the key properties of 4-[(13S,15S)-17-fluoro-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one?
4-[(13S,15S)-17-fluoro-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one has a molecular weight of 427.56 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(13S,15S)-17-fluoro-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 66859764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).