[1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C45H57F5O10S2 — CID 154615084

About [1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

[1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 154615084) has the molecular formula C45H57F5O10S2 and a molecular weight of 917.06 g/mol. Its IUPAC name is [1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: [1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 154615084
• Molecular Formula: C45H57F5O10S2
• Molecular Weight: 917.06 g/mol
• Exact Mass: 916.33
• IUPAC Name: [1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: COCCOc1ccc(S2(OS(=O)(=O)C(F)(F)C(OC(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5C(=O)CC6CC(=O)CC[C@]6(C)[C@H]5CC(=O)[C@]34C)C(F)(F)F)CCCCC2)c2ccccc12
• InChI: InChI=1S/C45H57F5O10S2/c1-27(32-13-14-33-40-34(26-38(53)43(32,33)3)42(2)19-18-29(51)24-28(42)25-35(40)52)12-17-39(54)59-41(44(46,47)48)45(49,50)62(55,56)60-61(22-8-5-9-23-61)37-16-15-36(58-21-20-57-4)30-10-6-7-11-31(30)37/h6-7,10-11,15-16,27-28,32-34,40-41H,5,8-9,12-14,17-26H2,1-4H3/t27-,28?,32-,33+,34+,40+,41?,42+,43-/m1/s1
• InChIKey: DDWDDQNKRDCNFA-VMKAJEANSA-N
• XLogP: 9.54
• TPSA: 139.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.06
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of [1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 154615084) is [1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for [1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for [1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is COCCOc1ccc(S2(OS(=O)(=O)C(F)(F)C(OC(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5C(=O)CC6CC(=O)CC[C@]6(C)[C@H]5CC(=O)[C@]34C)C(F)(F)F)CCCCC2)c2ccccc12.

What is the InChIKey of [1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is DDWDDQNKRDCNFA-VMKAJEANSA-N. The full InChI is InChI=1S/C45H57F5O10S2/c1-27(32-13-14-33-40-34(26-38(53)43(32,33)3)42(2)19-18-29(51)24-28(42)25-35(40)52)12-17-39(54)59-41(44(46,47)48)45(49,50)62(55,56)60-61(22-8-5-9-23-61)37-16-15-36(58-21-20-57-4)30-10-6-7-11-31(30)37/h6-7,10-11,15-16,27-28,32-34,40-41H,5,8-9,12-14,17-26H2,1-4H3/t27-,28?,32-,33+,34+,40+,41?,42+,43-/m1/s1.

What are the key properties of [1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

[1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 917.06 g/mol, XLogP of 9.54, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 154615084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).