(8S,9S,13S,14S)-11-fluoro-3-hydroxy-13-methyl-7-[5-[methyl(nonyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C33H52FNO2 — CID 57288516

IUPAC(8S,9S,13S,14S)-11-fluoro-3-hydroxy-13-methyl-7-[5-[methyl(nonyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCCCCCCCCCN(C)CCCCCC1Cc2cc(O)ccc2[C@H]2C(F)C[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C33H52FNO2/c1-4-5-6-7-8-9-12-19-35(3)20-13-10-11-14-24-21-25-22-26(36)15-16-27(25)32-29(34)23-33(2)28(31(24)32)17-18-30(33)37/h15-16,22,24,28-29,31-32,36H,4-14,17-21,23H2,1-3H3/t24?,28-,29?,31-,32-,33-/m0/s1
InChIKeyWKIALJLXTQBQCM-XMQCXYNMSA-N
MW513.78 g/mol
LogP8.23
Rot. Bonds14

About (8S,9S,13S,14S)-11-fluoro-3-hydroxy-13-methyl-7-[5-[methyl(nonyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8S,9S,13S,14S)-11-fluoro-3-hydroxy-13-methyl-7-[5-[methyl(nonyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 57288516) has the molecular formula C33H52FNO2 and a molecular weight of 513.78 g/mol. Its IUPAC name is (8S,9S,13S,14S)-11-fluoro-3-hydroxy-13-methyl-7-[5-[methyl(nonyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8S,9S,13S,14S)-11-fluoro-3-hydroxy-13-methyl-7-[5-[methyl(nonyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID57288516
Molecular FormulaC33H52FNO2
Molecular Weight513.78 g/mol
Exact Mass513.40
IUPAC Name(8S,9S,13S,14S)-11-fluoro-3-hydroxy-13-methyl-7-[5-[methyl(nonyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCCCCCCCCCN(C)CCCCCC1Cc2cc(O)ccc2[C@H]2C(F)C[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C33H52FNO2/c1-4-5-6-7-8-9-12-19-35(3)20-13-10-11-14-24-21-25-22-26(36)15-16-27(25)32-29(34)23-33(2)28(31(24)32)17-18-30(33)37/h15-16,22,24,28-29,31-32,36H,4-14,17-21,23H2,1-3H3/t24?,28-,29?,31-,32-,33-/m0/s1
InChIKeyWKIALJLXTQBQCM-XMQCXYNMSA-N
XLogP8.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.78
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9S,13S,14S)-11-fluoro-3-hydroxy-13-methyl-7-[5-[methyl(nonyl)amino]pentyl]-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 (8S,9S,13S,14S)-11-fluoro-3-hydroxy-13-methyl-7-[5-[methyl(nonyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8S,9S,13S,14S)-11-fluoro-3-hydroxy-13-methyl-7-[5-[methyl(nonyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 57288516) is (8S,9S,13S,14S)-11-fluoro-3-hydroxy-13-methyl-7-[5-[methyl(nonyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8S,9S,13S,14S)-11-fluoro-3-hydroxy-13-methyl-7-[5-[methyl(nonyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8S,9S,13S,14S)-11-fluoro-3-hydroxy-13-methyl-7-[5-[methyl(nonyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is CCCCCCCCCN(C)CCCCCC1Cc2cc(O)ccc2[C@H]2C(F)C[C@]3(C)C(=O)CC[C@H]3[C@H]12.
What is the InChIKey of (8S,9S,13S,14S)-11-fluoro-3-hydroxy-13-methyl-7-[5-[methyl(nonyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is WKIALJLXTQBQCM-XMQCXYNMSA-N. The full InChI is InChI=1S/C33H52FNO2/c1-4-5-6-7-8-9-12-19-35(3)20-13-10-11-14-24-21-25-22-26(36)15-16-27(25)32-29(34)23-33(2)28(31(24)32)17-18-30(33)37/h15-16,22,24,28-29,31-32,36H,4-14,17-21,23H2,1-3H3/t24?,28-,29?,31-,32-,33-/m0/s1.
What are the key properties of (8S,9S,13S,14S)-11-fluoro-3-hydroxy-13-methyl-7-[5-[methyl(nonyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8S,9S,13S,14S)-11-fluoro-3-hydroxy-13-methyl-7-[5-[methyl(nonyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 513.78 g/mol, XLogP of 8.23, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S)-11-fluoro-3-hydroxy-13-methyl-7-[5-[methyl(nonyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 57288516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).