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

C60H85F6NO7 — CID 20639052

IUPAC[(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7,12-bis[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCCCCCCCCN(CCCCCCCC)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCc4ccc(C(=O)C(F)(F)F)cc4)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@@H](OCc3ccc(C(=O)C(F)(F)F)cc3)[C@]12C
InChIInChI=1S/C60H85F6NO7/c1-7-9-11-13-15-17-33-67(34-18-16-14-12-10-8-2)53(69)30-19-40(3)48-28-29-49-54-50(37-52(58(48,49)6)73-39-43-22-26-45(27-23-43)56(71)60(64,65)66)57(5)32-31-47(74-41(4)68)35-46(57)36-51(54)72-38-42-20-24-44(25-21-42)55(70)59(61,62)63/h20-27,40,46-52,54H,7-19,28-39H2,1-6H3/t40-,46+,47-,48-,49+,50+,51-,52-,54+,57+,58-/m1/s1
InChIKeyZSGULWCLZJXXDO-XMHGWIFHSA-N
MW1046.33 g/mol
LogP15.42
Rot. Bonds27

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

[(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7,12-bis[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 20639052) has the molecular formula C60H85F6NO7 and a molecular weight of 1046.33 g/mol. Its IUPAC name is [(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7,12-bis[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7,12-bis[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID20639052
Molecular FormulaC60H85F6NO7
Molecular Weight1046.33 g/mol
Exact Mass1045.62
IUPAC Name[(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7,12-bis[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCCCCCCCCN(CCCCCCCC)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCc4ccc(C(=O)C(F)(F)F)cc4)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@@H](OCc3ccc(C(=O)C(F)(F)F)cc3)[C@]12C
InChIInChI=1S/C60H85F6NO7/c1-7-9-11-13-15-17-33-67(34-18-16-14-12-10-8-2)53(69)30-19-40(3)48-28-29-49-54-50(37-52(58(48,49)6)73-39-43-22-26-45(27-23-43)56(71)60(64,65)66)57(5)32-31-47(74-41(4)68)35-46(57)36-51(54)72-38-42-20-24-44(25-21-42)55(70)59(61,62)63/h20-27,40,46-52,54H,7-19,28-39H2,1-6H3/t40-,46+,47-,48-,49+,50+,51-,52-,54+,57+,58-/m1/s1
InChIKeyZSGULWCLZJXXDO-XMHGWIFHSA-N
XLogP15.42
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.33
LogP ≤ 515.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7,12-bis[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7,12-bis[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7,12-bis[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 20639052) is [(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7,12-bis[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7,12-bis[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7,12-bis[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CCCCCCCCN(CCCCCCCC)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCc4ccc(C(=O)C(F)(F)F)cc4)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@@H](OCc3ccc(C(=O)C(F)(F)F)cc3)[C@]12C.
What is the InChIKey of [(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7,12-bis[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is ZSGULWCLZJXXDO-XMHGWIFHSA-N. The full InChI is InChI=1S/C60H85F6NO7/c1-7-9-11-13-15-17-33-67(34-18-16-14-12-10-8-2)53(69)30-19-40(3)48-28-29-49-54-50(37-52(58(48,49)6)73-39-43-22-26-45(27-23-43)56(71)60(64,65)66)57(5)32-31-47(74-41(4)68)35-46(57)36-51(54)72-38-42-20-24-44(25-21-42)55(70)59(61,62)63/h20-27,40,46-52,54H,7-19,28-39H2,1-6H3/t40-,46+,47-,48-,49+,50+,51-,52-,54+,57+,58-/m1/s1.
What are the key properties of [(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7,12-bis[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7,12-bis[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 1046.33 g/mol, XLogP of 15.42, 27 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7,12-bis[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 20639052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).