[4-[2-[[(8R,9S,13S,14S,17S)-17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]phenyl] N-(dithian-4-yl)-N-[2-(oxan-2-yloxy)ethyl]carbamate

C45H56F9NO8S2 — CID 126551496

About [4-[2-[[(8R,9S,13S,14S,17S)-17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]phenyl] N-(dithian-4-yl)-N-[2-(oxan-2-yloxy)ethyl]carbamate

[4-[2-[[(8R,9S,13S,14S,17S)-17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]phenyl] N-(dithian-4-yl)-N-[2-(oxan-2-yloxy)ethyl]carbamate (PubChem CID 126551496) has the molecular formula C45H56F9NO8S2 and a molecular weight of 974.06 g/mol. Its IUPAC name is [4-[2-[[(8R,9S,13S,14S,17S)-17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]phenyl] N-(dithian-4-yl)-N-[2-(oxan-2-yloxy)ethyl]carbamate.

Molecular Properties

• Compound Name: [4-[2-[[(8R,9S,13S,14S,17S)-17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]phenyl] N-(dithian-4-yl)-N-[2-(oxan-2-yloxy)ethyl]carbamate
• PubChem CID: 126551496
• Molecular Formula: C45H56F9NO8S2
• Molecular Weight: 974.06 g/mol
• Exact Mass: 973.33
• IUPAC Name: [4-[2-[[(8R,9S,13S,14S,17S)-17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]phenyl] N-(dithian-4-yl)-N-[2-(oxan-2-yloxy)ethyl]carbamate
• SMILES: C[C@]12CC[C@@H]3c4ccc(OCCOc5ccc(OC(=O)N(CCOC6CCCCO6)C6CCSSC6)cc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C45H56F9NO8S2/c1-41-18-16-35-34-13-11-33(27-29(34)6-12-36(35)37(41)14-15-38(41)59-21-4-22-62-42(43(46,47)48,44(49,50)51)45(52,53)54)58-25-24-57-31-7-9-32(10-8-31)63-40(56)55(30-17-26-64-65-28-30)19-23-61-39-5-2-3-20-60-39/h7-11,13,27,30,35-39H,2-6,12,14-26,28H2,1H3/t30?,35-,36-,37+,38+,39?,41+/m1/s1
• InChIKey: RPMBFDCSGCJJNL-HANCRZQZSA-N
• XLogP: 11.72
• TPSA: 84.92 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.06
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[(8R,9S,13S,14S,17S)-17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]phenyl] N-(dithian-4-yl)-N-[2-(oxan-2-yloxy)ethyl]carbamate?

The IUPAC name of [4-[2-[[(8R,9S,13S,14S,17S)-17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]phenyl] N-(dithian-4-yl)-N-[2-(oxan-2-yloxy)ethyl]carbamate (CID 126551496) is [4-[2-[[(8R,9S,13S,14S,17S)-17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]phenyl] N-(dithian-4-yl)-N-[2-(oxan-2-yloxy)ethyl]carbamate.

What is the SMILES notation for [4-[2-[[(8R,9S,13S,14S,17S)-17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]phenyl] N-(dithian-4-yl)-N-[2-(oxan-2-yloxy)ethyl]carbamate?

The canonical SMILES for [4-[2-[[(8R,9S,13S,14S,17S)-17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]phenyl] N-(dithian-4-yl)-N-[2-(oxan-2-yloxy)ethyl]carbamate is C[C@]12CC[C@@H]3c4ccc(OCCOc5ccc(OC(=O)N(CCOC6CCCCO6)C6CCSSC6)cc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of [4-[2-[[(8R,9S,13S,14S,17S)-17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]phenyl] N-(dithian-4-yl)-N-[2-(oxan-2-yloxy)ethyl]carbamate?

The InChIKey is RPMBFDCSGCJJNL-HANCRZQZSA-N. The full InChI is InChI=1S/C45H56F9NO8S2/c1-41-18-16-35-34-13-11-33(27-29(34)6-12-36(35)37(41)14-15-38(41)59-21-4-22-62-42(43(46,47)48,44(49,50)51)45(52,53)54)58-25-24-57-31-7-9-32(10-8-31)63-40(56)55(30-17-26-64-65-28-30)19-23-61-39-5-2-3-20-60-39/h7-11,13,27,30,35-39H,2-6,12,14-26,28H2,1H3/t30?,35-,36-,37+,38+,39?,41+/m1/s1.

What are the key properties of [4-[2-[[(8R,9S,13S,14S,17S)-17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]phenyl] N-(dithian-4-yl)-N-[2-(oxan-2-yloxy)ethyl]carbamate?

[4-[2-[[(8R,9S,13S,14S,17S)-17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]phenyl] N-(dithian-4-yl)-N-[2-(oxan-2-yloxy)ethyl]carbamate has a molecular weight of 974.06 g/mol, XLogP of 11.72, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[(8R,9S,13S,14S,17S)-17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]phenyl] N-(dithian-4-yl)-N-[2-(oxan-2-yloxy)ethyl]carbamate is sourced from PubChem (CID 126551496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).