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

C27H34F3NO3 — CID 58115420

IUPAC4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@H](CCCC(=O)N1CCOCC1)C=C2C(F)(F)F
InChIInChI=1S/C27H34F3NO3/c1-26-10-9-21-20-8-6-19(32)15-17(20)5-7-22(21)25(26)18(16-23(26)27(28,29)30)3-2-4-24(33)31-11-13-34-14-12-31/h6,8,15-16,18,21-22,25,32H,2-5,7,9-14H2,1H3/t18-,21-,22-,25+,26-/m1/s1
InChIKeyNIJVOHDAEVGIAI-OSKKXLQOSA-N
MW477.57 g/mol
LogP5.60
Rot. Bonds4

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

4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one (PubChem CID 58115420) has the molecular formula C27H34F3NO3 and a molecular weight of 477.57 g/mol. Its IUPAC name is 4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one
PubChem CID58115420
Molecular FormulaC27H34F3NO3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC Name4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@H](CCCC(=O)N1CCOCC1)C=C2C(F)(F)F
InChIInChI=1S/C27H34F3NO3/c1-26-10-9-21-20-8-6-19(32)15-17(20)5-7-22(21)25(26)18(16-23(26)27(28,29)30)3-2-4-24(33)31-11-13-34-14-12-31/h6,8,15-16,18,21-22,25,32H,2-5,7,9-14H2,1H3/t18-,21-,22-,25+,26-/m1/s1
InChIKeyNIJVOHDAEVGIAI-OSKKXLQOSA-N
XLogP5.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-(trifluoromethyl)-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-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one?
The IUPAC name of 4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one (CID 58115420) is 4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-(trifluoromethyl)-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-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one?
The canonical SMILES for 4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@H](CCCC(=O)N1CCOCC1)C=C2C(F)(F)F.
What is the InChIKey of 4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one?
The InChIKey is NIJVOHDAEVGIAI-OSKKXLQOSA-N. The full InChI is InChI=1S/C27H34F3NO3/c1-26-10-9-21-20-8-6-19(32)15-17(20)5-7-22(21)25(26)18(16-23(26)27(28,29)30)3-2-4-24(33)31-11-13-34-14-12-31/h6,8,15-16,18,21-22,25,32H,2-5,7,9-14H2,1H3/t18-,21-,22-,25+,26-/m1/s1.
What are the key properties of 4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one?
4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one has a molecular weight of 477.57 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 58115420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).