2-[4-[[(8R,9S,13S,14S,17S)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]oxane

C33H46F6O5 — CID 126713283

About 2-[4-[[(8R,9S,13S,14S,17S)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]oxane

2-[4-[[(8R,9S,13S,14S,17S)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]oxane (PubChem CID 126713283) has the molecular formula C33H46F6O5 and a molecular weight of 636.71 g/mol. Its IUPAC name is 2-[4-[[(8R,9S,13S,14S,17S)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]oxane.

Molecular Properties

• Compound Name: 2-[4-[[(8R,9S,13S,14S,17S)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]oxane
• PubChem CID: 126713283
• Molecular Formula: C33H46F6O5
• Molecular Weight: 636.71 g/mol
• Exact Mass: 636.32
• IUPAC Name: 2-[4-[[(8R,9S,13S,14S,17S)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]oxane
• SMILES: C[C@]12CC[C@@H]3c4ccc(OCCCCOC5CCCCO5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OCCCOC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C33H46F6O5/c1-31-15-14-25-24-11-9-23(40-16-4-5-18-43-29-7-2-3-17-42-29)21-22(24)8-10-26(25)27(31)12-13-28(31)41-19-6-20-44-30(32(34,35)36)33(37,38)39/h9,11,21,25-30H,2-8,10,12-20H2,1H3/t25-,26-,27+,28+,29?,31+/m1/s1
• InChIKey: RESYHDRDVWBYMN-BGOKVBCASA-N
• XLogP: 8.53
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.71
LogP ≤ 5	8.53
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 2-[4-[[(8R,9S,13S,14S,17S)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]oxane?

The IUPAC name of 2-[4-[[(8R,9S,13S,14S,17S)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]oxane (CID 126713283) is 2-[4-[[(8R,9S,13S,14S,17S)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]oxane.

What is the SMILES notation for 2-[4-[[(8R,9S,13S,14S,17S)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]oxane?

The canonical SMILES for 2-[4-[[(8R,9S,13S,14S,17S)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]oxane is C[C@]12CC[C@@H]3c4ccc(OCCCCOC5CCCCO5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OCCCOC(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-[4-[[(8R,9S,13S,14S,17S)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]oxane?

The InChIKey is RESYHDRDVWBYMN-BGOKVBCASA-N. The full InChI is InChI=1S/C33H46F6O5/c1-31-15-14-25-24-11-9-23(40-16-4-5-18-43-29-7-2-3-17-42-29)21-22(24)8-10-26(25)27(31)12-13-28(31)41-19-6-20-44-30(32(34,35)36)33(37,38)39/h9,11,21,25-30H,2-8,10,12-20H2,1H3/t25-,26-,27+,28+,29?,31+/m1/s1.

What are the key properties of 2-[4-[[(8R,9S,13S,14S,17S)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]oxane?

2-[4-[[(8R,9S,13S,14S,17S)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]oxane has a molecular weight of 636.71 g/mol, XLogP of 8.53, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(8R,9S,13S,14S,17S)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]oxane is sourced from PubChem (CID 126713283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).