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

C65H64F3N3O6S2 — CID 90963583

IUPAC(2S,6R,9S,12R,13S)-2-[1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-13-hydroxy-12-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
SMILESCC(C)[C@H]1NC(=O)[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)C[C@@H](C(=CCCS)c2ccc(C(c3ccccc3)c3ccccc3)cc2)OC(=O)C[C@@H]1O
InChIInChI=1S/C65H64F3N3O6S2/c1-43(2)61-56(72)40-59(74)77-57(52(32-20-38-78)44-34-36-47(37-35-44)60(45-21-8-3-9-22-45)46-23-10-4-11-24-46)41-58(73)69-54(39-48-25-18-19-33-53(48)65(66,67)68)62(75)70-55(63(76)71-61)42-79-64(49-26-12-5-13-27-49,50-28-14-6-15-29-50)51-30-16-7-17-31-51/h3-19,21-37,43,54-57,60-61,72,78H,20,38-42H2,1-2H3,(H,69,73)(H,70,75)(H,71,76)/t54-,55-,56+,57+,61-/m1/s1
InChIKeyLJWKRBJRCGEQIN-CYWQBHGLSA-N
MW1104.37 g/mol
LogP11.73
Rot. Bonds16

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

(2S,6R,9S,12R,13S)-2-[1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-13-hydroxy-12-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone (PubChem CID 90963583) has the molecular formula C65H64F3N3O6S2 and a molecular weight of 1104.37 g/mol. Its IUPAC name is (2S,6R,9S,12R,13S)-2-[1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-13-hydroxy-12-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone.

Molecular Properties

Compound Name(2S,6R,9S,12R,13S)-2-[1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-13-hydroxy-12-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
PubChem CID90963583
Molecular FormulaC65H64F3N3O6S2
Molecular Weight1104.37 g/mol
Exact Mass1103.42
IUPAC Name(2S,6R,9S,12R,13S)-2-[1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-13-hydroxy-12-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
SMILESCC(C)[C@H]1NC(=O)[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)C[C@@H](C(=CCCS)c2ccc(C(c3ccccc3)c3ccccc3)cc2)OC(=O)C[C@@H]1O
InChIInChI=1S/C65H64F3N3O6S2/c1-43(2)61-56(72)40-59(74)77-57(52(32-20-38-78)44-34-36-47(37-35-44)60(45-21-8-3-9-22-45)46-23-10-4-11-24-46)41-58(73)69-54(39-48-25-18-19-33-53(48)65(66,67)68)62(75)70-55(63(76)71-61)42-79-64(49-26-12-5-13-27-49,50-28-14-6-15-29-50)51-30-16-7-17-31-51/h3-19,21-37,43,54-57,60-61,72,78H,20,38-42H2,1-2H3,(H,69,73)(H,70,75)(H,71,76)/t54-,55-,56+,57+,61-/m1/s1
InChIKeyLJWKRBJRCGEQIN-CYWQBHGLSA-N
XLogP11.73
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 ≤ 511.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,6R,9S,12R,13S)-2-[1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-13-hydroxy-12-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?
The IUPAC name of (2S,6R,9S,12R,13S)-2-[1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-13-hydroxy-12-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone (CID 90963583) is (2S,6R,9S,12R,13S)-2-[1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-13-hydroxy-12-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone.
What is the SMILES notation for (2S,6R,9S,12R,13S)-2-[1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-13-hydroxy-12-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?
The canonical SMILES for (2S,6R,9S,12R,13S)-2-[1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-13-hydroxy-12-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone is CC(C)[C@H]1NC(=O)[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)C[C@@H](C(=CCCS)c2ccc(C(c3ccccc3)c3ccccc3)cc2)OC(=O)C[C@@H]1O.
What is the InChIKey of (2S,6R,9S,12R,13S)-2-[1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-13-hydroxy-12-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?
The InChIKey is LJWKRBJRCGEQIN-CYWQBHGLSA-N. The full InChI is InChI=1S/C65H64F3N3O6S2/c1-43(2)61-56(72)40-59(74)77-57(52(32-20-38-78)44-34-36-47(37-35-44)60(45-21-8-3-9-22-45)46-23-10-4-11-24-46)41-58(73)69-54(39-48-25-18-19-33-53(48)65(66,67)68)62(75)70-55(63(76)71-61)42-79-64(49-26-12-5-13-27-49,50-28-14-6-15-29-50)51-30-16-7-17-31-51/h3-19,21-37,43,54-57,60-61,72,78H,20,38-42H2,1-2H3,(H,69,73)(H,70,75)(H,71,76)/t54-,55-,56+,57+,61-/m1/s1.
What are the key properties of (2S,6R,9S,12R,13S)-2-[1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-13-hydroxy-12-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?
(2S,6R,9S,12R,13S)-2-[1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-13-hydroxy-12-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone has a molecular weight of 1104.37 g/mol, XLogP of 11.73, 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)-2-[1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-13-hydroxy-12-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone is sourced from PubChem (CID 90963583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).