(8R,9S,13S,14S)-3-[5-(benzenesulfonyl)-5,5-difluoropentoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C29H34F2O4S — CID 163297796

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

(8R,9S,13S,14S)-3-[5-(benzenesulfonyl)-5,5-difluoropentoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 163297796) has the molecular formula C29H34F2O4S and a molecular weight of 516.65 g/mol. Its IUPAC name is (8R,9S,13S,14S)-3-[5-(benzenesulfonyl)-5,5-difluoropentoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (8R,9S,13S,14S)-3-[5-(benzenesulfonyl)-5,5-difluoropentoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 163297796
• Molecular Formula: C29H34F2O4S
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.21
• IUPAC Name: (8R,9S,13S,14S)-3-[5-(benzenesulfonyl)-5,5-difluoropentoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• SMILES: C[C@]12CC[C@@H]3c4ccc(OCCCCC(F)(F)S(=O)(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CCC2=O
• InChI: InChI=1S/C29H34F2O4S/c1-28-17-15-24-23-12-10-21(19-20(23)9-11-25(24)26(28)13-14-27(28)32)35-18-6-5-16-29(30,31)36(33,34)22-7-3-2-4-8-22/h2-4,7-8,10,12,19,24-26H,5-6,9,11,13-18H2,1H3/t24-,25-,26+,28+/m1/s1
• InChIKey: DLBARYFSVRWCJR-CRFRDXJISA-N
• XLogP: 6.73
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-3-[5-(benzenesulfonyl)-5,5-difluoropentoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of (8R,9S,13S,14S)-3-[5-(benzenesulfonyl)-5,5-difluoropentoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 163297796) is (8R,9S,13S,14S)-3-[5-(benzenesulfonyl)-5,5-difluoropentoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (8R,9S,13S,14S)-3-[5-(benzenesulfonyl)-5,5-difluoropentoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for (8R,9S,13S,14S)-3-[5-(benzenesulfonyl)-5,5-difluoropentoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@@H]3c4ccc(OCCCCC(F)(F)S(=O)(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CCC2=O.

What is the InChIKey of (8R,9S,13S,14S)-3-[5-(benzenesulfonyl)-5,5-difluoropentoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The InChIKey is DLBARYFSVRWCJR-CRFRDXJISA-N. The full InChI is InChI=1S/C29H34F2O4S/c1-28-17-15-24-23-12-10-21(19-20(23)9-11-25(24)26(28)13-14-27(28)32)35-18-6-5-16-29(30,31)36(33,34)22-7-3-2-4-8-22/h2-4,7-8,10,12,19,24-26H,5-6,9,11,13-18H2,1H3/t24-,25-,26+,28+/m1/s1.

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

(8R,9S,13S,14S)-3-[5-(benzenesulfonyl)-5,5-difluoropentoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 516.65 g/mol, XLogP of 6.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S)-3-[5-(benzenesulfonyl)-5,5-difluoropentoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 163297796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).