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

C65H64F3N3O6S2 — CID 87239631

IUPAC(2R,6R,9S,12R,13S)-2-[(E)-1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-9-trityl-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@](CS)(/C(=C/CCS)c2ccc(C(c3ccccc3)c3ccccc3)cc2)OC(=O)C[C@@H]1O
InChIInChI=1S/C65H64F3N3O6S2/c1-43(2)59-55(72)40-57(74)77-63(42-79,52(33-20-38-78)44-34-36-47(37-35-44)58(45-21-8-3-9-22-45)46-23-10-4-11-24-46)41-56(73)69-54(39-48-25-18-19-32-53(48)65(66,67)68)61(75)71-60(62(76)70-59)64(49-26-12-5-13-27-49,50-28-14-6-15-29-50)51-30-16-7-17-31-51/h3-19,21-37,43,54-55,58-60,72,78-79H,20,38-42H2,1-2H3,(H,69,73)(H,70,76)(H,71,75)/b52-33+/t54-,55+,59-,60-,63+/m1/s1
InChIKeyXQMKJIFZBHBPIQ-XVTOBFTLSA-N
MW1104.37 g/mol
LogP11.34
Rot. Bonds15

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

(2R,6R,9S,12R,13S)-2-[(E)-1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-9-trityl-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone (PubChem CID 87239631) has the molecular formula C65H64F3N3O6S2 and a molecular weight of 1104.37 g/mol. Its IUPAC name is (2R,6R,9S,12R,13S)-2-[(E)-1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-9-trityl-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone.

Molecular Properties

Compound Name(2R,6R,9S,12R,13S)-2-[(E)-1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-9-trityl-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
PubChem CID87239631
Molecular FormulaC65H64F3N3O6S2
Molecular Weight1104.37 g/mol
Exact Mass1103.42
IUPAC Name(2R,6R,9S,12R,13S)-2-[(E)-1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-9-trityl-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@](CS)(/C(=C/CCS)c2ccc(C(c3ccccc3)c3ccccc3)cc2)OC(=O)C[C@@H]1O
InChIInChI=1S/C65H64F3N3O6S2/c1-43(2)59-55(72)40-57(74)77-63(42-79,52(33-20-38-78)44-34-36-47(37-35-44)58(45-21-8-3-9-22-45)46-23-10-4-11-24-46)41-56(73)69-54(39-48-25-18-19-32-53(48)65(66,67)68)61(75)71-60(62(76)70-59)64(49-26-12-5-13-27-49,50-28-14-6-15-29-50)51-30-16-7-17-31-51/h3-19,21-37,43,54-55,58-60,72,78-79H,20,38-42H2,1-2H3,(H,69,73)(H,70,76)(H,71,75)/b52-33+/t54-,55+,59-,60-,63+/m1/s1
InChIKeyXQMKJIFZBHBPIQ-XVTOBFTLSA-N
XLogP11.34
TPSA133.83 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.37
LogP ≤ 511.34
H-Bond Donors ≤ 56
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 (2R,6R,9S,12R,13S)-2-[(E)-1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-9-trityl-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 (2R,6R,9S,12R,13S)-2-[(E)-1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-9-trityl-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?
The IUPAC name of (2R,6R,9S,12R,13S)-2-[(E)-1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-9-trityl-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone (CID 87239631) is (2R,6R,9S,12R,13S)-2-[(E)-1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-9-trityl-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone.
What is the SMILES notation for (2R,6R,9S,12R,13S)-2-[(E)-1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-9-trityl-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?
The canonical SMILES for (2R,6R,9S,12R,13S)-2-[(E)-1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-9-trityl-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@](CS)(/C(=C/CCS)c2ccc(C(c3ccccc3)c3ccccc3)cc2)OC(=O)C[C@@H]1O.
What is the InChIKey of (2R,6R,9S,12R,13S)-2-[(E)-1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-9-trityl-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?
The InChIKey is XQMKJIFZBHBPIQ-XVTOBFTLSA-N. The full InChI is InChI=1S/C65H64F3N3O6S2/c1-43(2)59-55(72)40-57(74)77-63(42-79,52(33-20-38-78)44-34-36-47(37-35-44)58(45-21-8-3-9-22-45)46-23-10-4-11-24-46)41-56(73)69-54(39-48-25-18-19-32-53(48)65(66,67)68)61(75)71-60(62(76)70-59)64(49-26-12-5-13-27-49,50-28-14-6-15-29-50)51-30-16-7-17-31-51/h3-19,21-37,43,54-55,58-60,72,78-79H,20,38-42H2,1-2H3,(H,69,73)(H,70,76)(H,71,75)/b52-33+/t54-,55+,59-,60-,63+/m1/s1.
What are the key properties of (2R,6R,9S,12R,13S)-2-[(E)-1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-9-trityl-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?
(2R,6R,9S,12R,13S)-2-[(E)-1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-9-trityl-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone has a molecular weight of 1104.37 g/mol, XLogP of 11.34, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,9S,12R,13S)-2-[(E)-1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-9-trityl-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone is sourced from PubChem (CID 87239631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).