(13S,15R)-4-fluoro-15-[3-hydroxy-3-[(2-hydroxy-2-methylpropyl)-methylamino]propyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C26H38FNO3 — CID 154927480

IUPAC(13S,15R)-4-fluoro-15-[3-hydroxy-3-[(2-hydroxy-2-methylpropyl)-methylamino]propyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCN(CC(C)(C)O)C(O)CCC1CC(=O)[C@@]2(C)CCC3c4cccc(F)c4CCC3C12
InChIInChI=1S/C26H38FNO3/c1-25(2,31)15-28(4)23(30)11-8-16-14-22(29)26(3)13-12-18-17-6-5-7-21(27)19(17)9-10-20(18)24(16)26/h5-7,16,18,20,23-24,30-31H,8-15H2,1-4H3/t16?,18?,20?,23?,24?,26-/m1/s1
InChIKeyHZODGHBZCOKEIZ-KFFNXOTMSA-N
MW431.59 g/mol
LogP4.28
Rot. Bonds6

About (13S,15R)-4-fluoro-15-[3-hydroxy-3-[(2-hydroxy-2-methylpropyl)-methylamino]propyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(13S,15R)-4-fluoro-15-[3-hydroxy-3-[(2-hydroxy-2-methylpropyl)-methylamino]propyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 154927480) has the molecular formula C26H38FNO3 and a molecular weight of 431.59 g/mol. Its IUPAC name is (13S,15R)-4-fluoro-15-[3-hydroxy-3-[(2-hydroxy-2-methylpropyl)-methylamino]propyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(13S,15R)-4-fluoro-15-[3-hydroxy-3-[(2-hydroxy-2-methylpropyl)-methylamino]propyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID154927480
Molecular FormulaC26H38FNO3
Molecular Weight431.59 g/mol
Exact Mass431.28
IUPAC Name(13S,15R)-4-fluoro-15-[3-hydroxy-3-[(2-hydroxy-2-methylpropyl)-methylamino]propyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCN(CC(C)(C)O)C(O)CCC1CC(=O)[C@@]2(C)CCC3c4cccc(F)c4CCC3C12
InChIInChI=1S/C26H38FNO3/c1-25(2,31)15-28(4)23(30)11-8-16-14-22(29)26(3)13-12-18-17-6-5-7-21(27)19(17)9-10-20(18)24(16)26/h5-7,16,18,20,23-24,30-31H,8-15H2,1-4H3/t16?,18?,20?,23?,24?,26-/m1/s1
InChIKeyHZODGHBZCOKEIZ-KFFNXOTMSA-N
XLogP4.28
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.59
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (13S,15R)-4-fluoro-15-[3-hydroxy-3-[(2-hydroxy-2-methylpropyl)-methylamino]propyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13S,15R)-4-fluoro-15-[3-hydroxy-3-[(2-hydroxy-2-methylpropyl)-methylamino]propyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (13S,15R)-4-fluoro-15-[3-hydroxy-3-[(2-hydroxy-2-methylpropyl)-methylamino]propyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 154927480) is (13S,15R)-4-fluoro-15-[3-hydroxy-3-[(2-hydroxy-2-methylpropyl)-methylamino]propyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (13S,15R)-4-fluoro-15-[3-hydroxy-3-[(2-hydroxy-2-methylpropyl)-methylamino]propyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (13S,15R)-4-fluoro-15-[3-hydroxy-3-[(2-hydroxy-2-methylpropyl)-methylamino]propyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is CN(CC(C)(C)O)C(O)CCC1CC(=O)[C@@]2(C)CCC3c4cccc(F)c4CCC3C12.
What is the InChIKey of (13S,15R)-4-fluoro-15-[3-hydroxy-3-[(2-hydroxy-2-methylpropyl)-methylamino]propyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is HZODGHBZCOKEIZ-KFFNXOTMSA-N. The full InChI is InChI=1S/C26H38FNO3/c1-25(2,31)15-28(4)23(30)11-8-16-14-22(29)26(3)13-12-18-17-6-5-7-21(27)19(17)9-10-20(18)24(16)26/h5-7,16,18,20,23-24,30-31H,8-15H2,1-4H3/t16?,18?,20?,23?,24?,26-/m1/s1.
What are the key properties of (13S,15R)-4-fluoro-15-[3-hydroxy-3-[(2-hydroxy-2-methylpropyl)-methylamino]propyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(13S,15R)-4-fluoro-15-[3-hydroxy-3-[(2-hydroxy-2-methylpropyl)-methylamino]propyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 431.59 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,15R)-4-fluoro-15-[3-hydroxy-3-[(2-hydroxy-2-methylpropyl)-methylamino]propyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 154927480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).