4-[(8R,9S,13S,14S,15S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one

C27H35F2NO3 — CID 58115421

IUPAC4-[(8R,9S,13S,14S,15S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[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)CC2=C(F)F
InChIInChI=1S/C27H35F2NO3/c1-27-10-9-21-20-8-6-19(31)15-17(20)5-7-22(21)25(27)18(16-23(27)26(28)29)3-2-4-24(32)30-11-13-33-14-12-30/h6,8,15,18,21-22,25,31H,2-5,7,9-14,16H2,1H3/t18-,21+,22+,25-,27+/m0/s1
InChIKeyNDEWZPHRETZILE-XCXAMNFTSA-N
MW459.58 g/mol
LogP5.65
Rot. Bonds4

About 4-[(8R,9S,13S,14S,15S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one

4-[(8R,9S,13S,14S,15S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one (PubChem CID 58115421) has the molecular formula C27H35F2NO3 and a molecular weight of 459.58 g/mol. Its IUPAC name is 4-[(8R,9S,13S,14S,15S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name4-[(8R,9S,13S,14S,15S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one
PubChem CID58115421
Molecular FormulaC27H35F2NO3
Molecular Weight459.58 g/mol
Exact Mass459.26
IUPAC Name4-[(8R,9S,13S,14S,15S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[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)CC2=C(F)F
InChIInChI=1S/C27H35F2NO3/c1-27-10-9-21-20-8-6-19(31)15-17(20)5-7-22(21)25(27)18(16-23(27)26(28)29)3-2-4-24(32)30-11-13-33-14-12-30/h6,8,15,18,21-22,25,31H,2-5,7,9-14,16H2,1H3/t18-,21+,22+,25-,27+/m0/s1
InChIKeyNDEWZPHRETZILE-XCXAMNFTSA-N
XLogP5.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.58
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(8R,9S,13S,14S,15S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[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,15S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one?
The IUPAC name of 4-[(8R,9S,13S,14S,15S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one (CID 58115421) is 4-[(8R,9S,13S,14S,15S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 4-[(8R,9S,13S,14S,15S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one?
The canonical SMILES for 4-[(8R,9S,13S,14S,15S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[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)CC2=C(F)F.
What is the InChIKey of 4-[(8R,9S,13S,14S,15S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one?
The InChIKey is NDEWZPHRETZILE-XCXAMNFTSA-N. The full InChI is InChI=1S/C27H35F2NO3/c1-27-10-9-21-20-8-6-19(31)15-17(20)5-7-22(21)25(27)18(16-23(27)26(28)29)3-2-4-24(32)30-11-13-33-14-12-30/h6,8,15,18,21-22,25,31H,2-5,7,9-14,16H2,1H3/t18-,21+,22+,25-,27+/m0/s1.
What are the key properties of 4-[(8R,9S,13S,14S,15S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one?
4-[(8R,9S,13S,14S,15S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one has a molecular weight of 459.58 g/mol, XLogP of 5.65, 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,15S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 58115421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).