[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-12-[4-(2,2,2-trifluoroacetyl)benzoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,2,2-trifluoroacetyl)benzoate

C58H79F6NO7 — CID 99649076

About [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-12-[4-(2,2,2-trifluoroacetyl)benzoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,2,2-trifluoroacetyl)benzoate

[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-12-[4-(2,2,2-trifluoroacetyl)benzoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,2,2-trifluoroacetyl)benzoate (PubChem CID 99649076) has the molecular formula C58H79F6NO7 and a molecular weight of 1016.26 g/mol. Its IUPAC name is [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-12-[4-(2,2,2-trifluoroacetyl)benzoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,2,2-trifluoroacetyl)benzoate.

Molecular Properties

• Compound Name: [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-12-[4-(2,2,2-trifluoroacetyl)benzoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,2,2-trifluoroacetyl)benzoate
• PubChem CID: 99649076
• Molecular Formula: C58H79F6NO7
• Molecular Weight: 1016.26 g/mol
• Exact Mass: 1015.58
• IUPAC Name: [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-12-[4-(2,2,2-trifluoroacetyl)benzoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,2,2-trifluoroacetyl)benzoate
• SMILES: CCCCCCCCN(CCCCCCCC)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)c5ccc(C(=O)C(F)(F)F)cc5)CC[C@]4(C)[C@H]3C[C@H](OC(=O)c3ccc(C(=O)C(F)(F)F)cc3)[C@]12C
• InChI: InChI=1S/C58H79F6NO7/c1-6-8-10-12-14-16-34-65(35-17-15-13-11-9-7-2)50(66)31-18-38(3)46-29-30-47-45-28-27-43-36-44(71-53(69)41-23-19-39(20-24-41)51(67)57(59,60)61)32-33-55(43,4)48(45)37-49(56(46,47)5)72-54(70)42-25-21-40(22-26-42)52(68)58(62,63)64/h19-26,38,43-49H,6-18,27-37H2,1-5H3/t38-,43-,44-,45+,46-,47+,48+,49+,55+,56-/m1/s1
• InChIKey: PNOQSKXIBWVYCX-PNZPGYLPSA-N
• XLogP: 15.16
• TPSA: 107.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1016.26
LogP ≤ 5	15.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-12-[4-(2,2,2-trifluoroacetyl)benzoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,2,2-trifluoroacetyl)benzoate?

The IUPAC name of [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-12-[4-(2,2,2-trifluoroacetyl)benzoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,2,2-trifluoroacetyl)benzoate (CID 99649076) is [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-12-[4-(2,2,2-trifluoroacetyl)benzoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,2,2-trifluoroacetyl)benzoate.

What is the SMILES notation for [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-12-[4-(2,2,2-trifluoroacetyl)benzoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,2,2-trifluoroacetyl)benzoate?

The canonical SMILES for [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-12-[4-(2,2,2-trifluoroacetyl)benzoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,2,2-trifluoroacetyl)benzoate is CCCCCCCCN(CCCCCCCC)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)c5ccc(C(=O)C(F)(F)F)cc5)CC[C@]4(C)[C@H]3C[C@H](OC(=O)c3ccc(C(=O)C(F)(F)F)cc3)[C@]12C.

What is the InChIKey of [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-12-[4-(2,2,2-trifluoroacetyl)benzoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,2,2-trifluoroacetyl)benzoate?

The InChIKey is PNOQSKXIBWVYCX-PNZPGYLPSA-N. The full InChI is InChI=1S/C58H79F6NO7/c1-6-8-10-12-14-16-34-65(35-17-15-13-11-9-7-2)50(66)31-18-38(3)46-29-30-47-45-28-27-43-36-44(71-53(69)41-23-19-39(20-24-41)51(67)57(59,60)61)32-33-55(43,4)48(45)37-49(56(46,47)5)72-54(70)42-25-21-40(22-26-42)52(68)58(62,63)64/h19-26,38,43-49H,6-18,27-37H2,1-5H3/t38-,43-,44-,45+,46-,47+,48+,49+,55+,56-/m1/s1.

What are the key properties of [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-12-[4-(2,2,2-trifluoroacetyl)benzoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,2,2-trifluoroacetyl)benzoate?

[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-12-[4-(2,2,2-trifluoroacetyl)benzoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,2,2-trifluoroacetyl)benzoate has a molecular weight of 1016.26 g/mol, XLogP of 15.16, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-12-[4-(2,2,2-trifluoroacetyl)benzoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,2,2-trifluoroacetyl)benzoate is sourced from PubChem (CID 99649076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).