[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 6-(benzenesulfonyl)-6,6-difluorohexanoate

C31H42F2O5S — CID 163297748

About [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 6-(benzenesulfonyl)-6,6-difluorohexanoate

[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 6-(benzenesulfonyl)-6,6-difluorohexanoate (PubChem CID 163297748) has the molecular formula C31H42F2O5S and a molecular weight of 564.74 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 6-(benzenesulfonyl)-6,6-difluorohexanoate.

Molecular Properties

• Compound Name: [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 6-(benzenesulfonyl)-6,6-difluorohexanoate
• PubChem CID: 163297748
• Molecular Formula: C31H42F2O5S
• Molecular Weight: 564.74 g/mol
• Exact Mass: 564.27
• IUPAC Name: [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 6-(benzenesulfonyl)-6,6-difluorohexanoate
• SMILES: C[C@]12CC[C@H](OC(=O)CCCCC(F)(F)S(=O)(=O)c3ccccc3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
• InChI: InChI=1S/C31H42F2O5S/c1-29-18-15-22(20-21(29)11-12-24-25-13-14-27(34)30(25,2)19-16-26(24)29)38-28(35)10-6-7-17-31(32,33)39(36,37)23-8-4-3-5-9-23/h3-5,8-9,21-22,24-26H,6-7,10-20H2,1-2H3/t21-,22-,24-,25-,26-,29-,30-/m0/s1
• InChIKey: ABDSBLIBYZTYFA-VVDNQCRQSA-N
• XLogP: 7.14
• TPSA: 77.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.74
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 6-(benzenesulfonyl)-6,6-difluorohexanoate?

The IUPAC name of [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 6-(benzenesulfonyl)-6,6-difluorohexanoate (CID 163297748) is [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 6-(benzenesulfonyl)-6,6-difluorohexanoate.

What is the SMILES notation for [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 6-(benzenesulfonyl)-6,6-difluorohexanoate?

The canonical SMILES for [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 6-(benzenesulfonyl)-6,6-difluorohexanoate is C[C@]12CC[C@H](OC(=O)CCCCC(F)(F)S(=O)(=O)c3ccccc3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.

What is the InChIKey of [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 6-(benzenesulfonyl)-6,6-difluorohexanoate?

The InChIKey is ABDSBLIBYZTYFA-VVDNQCRQSA-N. The full InChI is InChI=1S/C31H42F2O5S/c1-29-18-15-22(20-21(29)11-12-24-25-13-14-27(34)30(25,2)19-16-26(24)29)38-28(35)10-6-7-17-31(32,33)39(36,37)23-8-4-3-5-9-23/h3-5,8-9,21-22,24-26H,6-7,10-20H2,1-2H3/t21-,22-,24-,25-,26-,29-,30-/m0/s1.

What are the key properties of [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 6-(benzenesulfonyl)-6,6-difluorohexanoate?

[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 6-(benzenesulfonyl)-6,6-difluorohexanoate has a molecular weight of 564.74 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 6-(benzenesulfonyl)-6,6-difluorohexanoate is sourced from PubChem (CID 163297748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).