[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-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

C51H78F3NO6 — CID 100989072

IUPAC[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-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
SMILESCCCCCCCCN(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(C)=O)[C@]12C
InChIInChI=1S/C51H78F3NO6/c1-7-9-11-13-15-17-31-55(32-18-16-14-12-10-8-2)46(57)28-19-35(3)42-26-27-43-41-25-24-39-33-40(61-48(59)38-22-20-37(21-23-38)47(58)51(52,53)54)29-30-49(39,5)44(41)34-45(50(42,43)6)60-36(4)56/h20-23,35,39-45H,7-19,24-34H2,1-6H3/t35-,39-,40-,41+,42-,43+,44+,45+,49+,50-/m1/s1
InChIKeyJTKXRIKTHFMGCD-RPHVRWAISA-N
MW858.18 g/mol
LogP13.12
Rot. Bonds22

About [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-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)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-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 100989072) has the molecular formula C51H78F3NO6 and a molecular weight of 858.18 g/mol. Its IUPAC name is [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-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)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-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 CID100989072
Molecular FormulaC51H78F3NO6
Molecular Weight858.18 g/mol
Exact Mass857.58
IUPAC Name[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-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
SMILESCCCCCCCCN(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(C)=O)[C@]12C
InChIInChI=1S/C51H78F3NO6/c1-7-9-11-13-15-17-31-55(32-18-16-14-12-10-8-2)46(57)28-19-35(3)42-26-27-43-41-25-24-39-33-40(61-48(59)38-22-20-37(21-23-38)47(58)51(52,53)54)29-30-49(39,5)44(41)34-45(50(42,43)6)60-36(4)56/h20-23,35,39-45H,7-19,24-34H2,1-6H3/t35-,39-,40-,41+,42-,43+,44+,45+,49+,50-/m1/s1
InChIKeyJTKXRIKTHFMGCD-RPHVRWAISA-N
XLogP13.12
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.18
LogP ≤ 513.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-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)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-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 100989072) is [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-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)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-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)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-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(C)=O)[C@]12C.
What is the InChIKey of [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-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 JTKXRIKTHFMGCD-RPHVRWAISA-N. The full InChI is InChI=1S/C51H78F3NO6/c1-7-9-11-13-15-17-31-55(32-18-16-14-12-10-8-2)46(57)28-19-35(3)42-26-27-43-41-25-24-39-33-40(61-48(59)38-22-20-37(21-23-38)47(58)51(52,53)54)29-30-49(39,5)44(41)34-45(50(42,43)6)60-36(4)56/h20-23,35,39-45H,7-19,24-34H2,1-6H3/t35-,39-,40-,41+,42-,43+,44+,45+,49+,50-/m1/s1.
What are the key properties of [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-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)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-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 858.18 g/mol, XLogP of 13.12, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-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 100989072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).