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

C27H40FNO2 — CID 57289806

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

(8S,9S,13S,14S)-11-fluoro-7-[5-[3-hydroxypropyl(methyl)amino]pentyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 57289806) has the molecular formula C27H40FNO2 and a molecular weight of 429.62 g/mol. Its IUPAC name is (8S,9S,13S,14S)-11-fluoro-7-[5-[3-hydroxypropyl(methyl)amino]pentyl]-13-methyl-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-7-[5-[3-hydroxypropyl(methyl)amino]pentyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 57289806
• Molecular Formula: C27H40FNO2
• Molecular Weight: 429.62 g/mol
• Exact Mass: 429.30
• IUPAC Name: (8S,9S,13S,14S)-11-fluoro-7-[5-[3-hydroxypropyl(methyl)amino]pentyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• SMILES: CN(CCCO)CCCCCC1Cc2ccccc2[C@H]2C(F)C[C@]3(C)C(=O)CC[C@H]3[C@H]12
• InChI: InChI=1S/C27H40FNO2/c1-27-18-23(28)26-21-11-6-5-9-19(21)17-20(25(26)22(27)12-13-24(27)31)10-4-3-7-14-29(2)15-8-16-30/h5-6,9,11,20,22-23,25-26,30H,3-4,7-8,10,12-18H2,1-2H3/t20?,22-,23?,25-,26-,27-/m0/s1
• InChIKey: GSLAUEXLEKCFBX-URONPTQJSA-N
• XLogP: 5.16
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.62
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S)-11-fluoro-7-[5-[3-hydroxypropyl(methyl)amino]pentyl]-13-methyl-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-7-[5-[3-hydroxypropyl(methyl)amino]pentyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 57289806) is (8S,9S,13S,14S)-11-fluoro-7-[5-[3-hydroxypropyl(methyl)amino]pentyl]-13-methyl-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-7-[5-[3-hydroxypropyl(methyl)amino]pentyl]-13-methyl-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-7-[5-[3-hydroxypropyl(methyl)amino]pentyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is CN(CCCO)CCCCCC1Cc2ccccc2[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-7-[5-[3-hydroxypropyl(methyl)amino]pentyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The InChIKey is GSLAUEXLEKCFBX-URONPTQJSA-N. The full InChI is InChI=1S/C27H40FNO2/c1-27-18-23(28)26-21-11-6-5-9-19(21)17-20(25(26)22(27)12-13-24(27)31)10-4-3-7-14-29(2)15-8-16-30/h5-6,9,11,20,22-23,25-26,30H,3-4,7-8,10,12-18H2,1-2H3/t20?,22-,23?,25-,26-,27-/m0/s1.

What are the key properties of (8S,9S,13S,14S)-11-fluoro-7-[5-[3-hydroxypropyl(methyl)amino]pentyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

(8S,9S,13S,14S)-11-fluoro-7-[5-[3-hydroxypropyl(methyl)amino]pentyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 429.62 g/mol, XLogP of 5.16, 9 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-7-[5-[3-hydroxypropyl(methyl)amino]pentyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 57289806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).