9-fluoro-16-hydroxy-4,4,10,13,14-pentamethyl-3-(methylamino)-17-[1-(methylamino)ethyl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one

C26H45FN2O2 — CID 176895054

IUPAC9-fluoro-16-hydroxy-4,4,10,13,14-pentamethyl-3-(methylamino)-17-[1-(methylamino)ethyl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one
SMILESCNC(C)C1C(O)CC2(C)C3CCC4C(C)(C)C(NC)CCC4(C)C3(F)C(=O)CC12C
InChIInChI=1S/C26H45FN2O2/c1-15(28-7)21-16(30)13-24(5)18-10-9-17-22(2,3)19(29-8)11-12-23(17,4)26(18,27)20(31)14-25(21,24)6/h15-19,21,28-30H,9-14H2,1-8H3
InChIKeyXPZFMAHNQUMTBA-UHFFFAOYSA-N
MW436.66 g/mol
LogP4.11
Rot. Bonds3

About 9-fluoro-16-hydroxy-4,4,10,13,14-pentamethyl-3-(methylamino)-17-[1-(methylamino)ethyl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one

9-fluoro-16-hydroxy-4,4,10,13,14-pentamethyl-3-(methylamino)-17-[1-(methylamino)ethyl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one (PubChem CID 176895054) has the molecular formula C26H45FN2O2 and a molecular weight of 436.66 g/mol. Its IUPAC name is 9-fluoro-16-hydroxy-4,4,10,13,14-pentamethyl-3-(methylamino)-17-[1-(methylamino)ethyl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name9-fluoro-16-hydroxy-4,4,10,13,14-pentamethyl-3-(methylamino)-17-[1-(methylamino)ethyl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one
PubChem CID176895054
Molecular FormulaC26H45FN2O2
Molecular Weight436.66 g/mol
Exact Mass436.35
IUPAC Name9-fluoro-16-hydroxy-4,4,10,13,14-pentamethyl-3-(methylamino)-17-[1-(methylamino)ethyl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one
SMILESCNC(C)C1C(O)CC2(C)C3CCC4C(C)(C)C(NC)CCC4(C)C3(F)C(=O)CC12C
InChIInChI=1S/C26H45FN2O2/c1-15(28-7)21-16(30)13-24(5)18-10-9-17-22(2,3)19(29-8)11-12-23(17,4)26(18,27)20(31)14-25(21,24)6/h15-19,21,28-30H,9-14H2,1-8H3
InChIKeyXPZFMAHNQUMTBA-UHFFFAOYSA-N
XLogP4.11
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.66
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 9-fluoro-16-hydroxy-4,4,10,13,14-pentamethyl-3-(methylamino)-17-[1-(methylamino)ethyl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-16-hydroxy-4,4,10,13,14-pentamethyl-3-(methylamino)-17-[1-(methylamino)ethyl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one?
The IUPAC name of 9-fluoro-16-hydroxy-4,4,10,13,14-pentamethyl-3-(methylamino)-17-[1-(methylamino)ethyl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one (CID 176895054) is 9-fluoro-16-hydroxy-4,4,10,13,14-pentamethyl-3-(methylamino)-17-[1-(methylamino)ethyl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one.
What is the SMILES notation for 9-fluoro-16-hydroxy-4,4,10,13,14-pentamethyl-3-(methylamino)-17-[1-(methylamino)ethyl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one?
The canonical SMILES for 9-fluoro-16-hydroxy-4,4,10,13,14-pentamethyl-3-(methylamino)-17-[1-(methylamino)ethyl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one is CNC(C)C1C(O)CC2(C)C3CCC4C(C)(C)C(NC)CCC4(C)C3(F)C(=O)CC12C.
What is the InChIKey of 9-fluoro-16-hydroxy-4,4,10,13,14-pentamethyl-3-(methylamino)-17-[1-(methylamino)ethyl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one?
The InChIKey is XPZFMAHNQUMTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45FN2O2/c1-15(28-7)21-16(30)13-24(5)18-10-9-17-22(2,3)19(29-8)11-12-23(17,4)26(18,27)20(31)14-25(21,24)6/h15-19,21,28-30H,9-14H2,1-8H3.
What are the key properties of 9-fluoro-16-hydroxy-4,4,10,13,14-pentamethyl-3-(methylamino)-17-[1-(methylamino)ethyl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one?
9-fluoro-16-hydroxy-4,4,10,13,14-pentamethyl-3-(methylamino)-17-[1-(methylamino)ethyl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one has a molecular weight of 436.66 g/mol, XLogP of 4.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-16-hydroxy-4,4,10,13,14-pentamethyl-3-(methylamino)-17-[1-(methylamino)ethyl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 176895054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).