(2S,6R,9S,12R,13S)-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-9-trityl-2-(4-tritylsulfanylbut-1-enyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone

C65H64F3N3O6S2 — CID 173039719

IUPAC(2S,6R,9S,12R,13S)-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-9-trityl-2-(4-tritylsulfanylbut-1-enyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
SMILESCC(C)[C@H]1NC(=O)[C@H](C(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)C[C@](C=CCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)(CS)OC(=O)C[C@@H]1O
InChIInChI=1S/C65H64F3N3O6S2/c1-45(2)58-55(72)42-57(74)77-62(44-78,39-23-24-40-79-64(50-32-15-6-16-33-50,51-34-17-7-18-35-51)52-36-19-8-20-37-52)43-56(73)69-54(41-46-25-21-22-38-53(46)65(66,67)68)60(75)71-59(61(76)70-58)63(47-26-9-3-10-27-47,48-28-11-4-12-29-48)49-30-13-5-14-31-49/h3-23,25-39,45,54-55,58-59,72,78H,24,40-44H2,1-2H3,(H,69,73)(H,70,76)(H,71,75)/t54-,55+,58-,59-,62-/m1/s1
InChIKeyWGKUTOUNPHZCOT-FEIJHPSSSA-N
MW1104.37 g/mol
LogP11.43
Rot. Bonds16

About (2S,6R,9S,12R,13S)-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-9-trityl-2-(4-tritylsulfanylbut-1-enyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone

(2S,6R,9S,12R,13S)-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-9-trityl-2-(4-tritylsulfanylbut-1-enyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone (PubChem CID 173039719) has the molecular formula C65H64F3N3O6S2 and a molecular weight of 1104.37 g/mol. Its IUPAC name is (2S,6R,9S,12R,13S)-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-9-trityl-2-(4-tritylsulfanylbut-1-enyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone.

Molecular Properties

Compound Name(2S,6R,9S,12R,13S)-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-9-trityl-2-(4-tritylsulfanylbut-1-enyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
PubChem CID173039719
Molecular FormulaC65H64F3N3O6S2
Molecular Weight1104.37 g/mol
Exact Mass1103.42
IUPAC Name(2S,6R,9S,12R,13S)-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-9-trityl-2-(4-tritylsulfanylbut-1-enyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
SMILESCC(C)[C@H]1NC(=O)[C@H](C(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)C[C@](C=CCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)(CS)OC(=O)C[C@@H]1O
InChIInChI=1S/C65H64F3N3O6S2/c1-45(2)58-55(72)42-57(74)77-62(44-78,39-23-24-40-79-64(50-32-15-6-16-33-50,51-34-17-7-18-35-51)52-36-19-8-20-37-52)43-56(73)69-54(41-46-25-21-22-38-53(46)65(66,67)68)60(75)71-59(61(76)70-58)63(47-26-9-3-10-27-47,48-28-11-4-12-29-48)49-30-13-5-14-31-49/h3-23,25-39,45,54-55,58-59,72,78H,24,40-44H2,1-2H3,(H,69,73)(H,70,76)(H,71,75)/t54-,55+,58-,59-,62-/m1/s1
InChIKeyWGKUTOUNPHZCOT-FEIJHPSSSA-N
XLogP11.43
TPSA133.83 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001104.37
LogP ≤ 511.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S,6R,9S,12R,13S)-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-9-trityl-2-(4-tritylsulfanylbut-1-enyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6R,9S,12R,13S)-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-9-trityl-2-(4-tritylsulfanylbut-1-enyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?
The IUPAC name of (2S,6R,9S,12R,13S)-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-9-trityl-2-(4-tritylsulfanylbut-1-enyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone (CID 173039719) is (2S,6R,9S,12R,13S)-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-9-trityl-2-(4-tritylsulfanylbut-1-enyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone.
What is the SMILES notation for (2S,6R,9S,12R,13S)-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-9-trityl-2-(4-tritylsulfanylbut-1-enyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?
The canonical SMILES for (2S,6R,9S,12R,13S)-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-9-trityl-2-(4-tritylsulfanylbut-1-enyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone is CC(C)[C@H]1NC(=O)[C@H](C(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)C[C@](C=CCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)(CS)OC(=O)C[C@@H]1O.
What is the InChIKey of (2S,6R,9S,12R,13S)-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-9-trityl-2-(4-tritylsulfanylbut-1-enyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?
The InChIKey is WGKUTOUNPHZCOT-FEIJHPSSSA-N. The full InChI is InChI=1S/C65H64F3N3O6S2/c1-45(2)58-55(72)42-57(74)77-62(44-78,39-23-24-40-79-64(50-32-15-6-16-33-50,51-34-17-7-18-35-51)52-36-19-8-20-37-52)43-56(73)69-54(41-46-25-21-22-38-53(46)65(66,67)68)60(75)71-59(61(76)70-58)63(47-26-9-3-10-27-47,48-28-11-4-12-29-48)49-30-13-5-14-31-49/h3-23,25-39,45,54-55,58-59,72,78H,24,40-44H2,1-2H3,(H,69,73)(H,70,76)(H,71,75)/t54-,55+,58-,59-,62-/m1/s1.
What are the key properties of (2S,6R,9S,12R,13S)-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-9-trityl-2-(4-tritylsulfanylbut-1-enyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?
(2S,6R,9S,12R,13S)-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-9-trityl-2-(4-tritylsulfanylbut-1-enyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone has a molecular weight of 1104.37 g/mol, XLogP of 11.43, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,9S,12R,13S)-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-9-trityl-2-(4-tritylsulfanylbut-1-enyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone is sourced from PubChem (CID 173039719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).