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

C64H64FN3O6S2 — CID 91144756

IUPAC(6S,12R,13S)-2-[1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-6-[(4-fluorophenyl)methyl]-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-9-trityl-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
SMILESCC(C)[C@H]1NC(=O)C(C(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CC(CS)(C(=CCCS)c2ccc(C(c3ccccc3)c3ccccc3)cc2)OC(=O)C[C@@H]1O
InChIInChI=1S/C64H64FN3O6S2/c1-43(2)59-55(69)40-57(71)74-63(42-76,53(29-18-38-75)45-32-34-48(35-33-45)58(46-19-8-3-9-20-46)47-21-10-4-11-22-47)41-56(70)66-54(39-44-30-36-52(65)37-31-44)61(72)68-60(62(73)67-59)64(49-23-12-5-13-24-49,50-25-14-6-15-26-50)51-27-16-7-17-28-51/h3-17,19-37,43,54-55,58-60,69,75-76H,18,38-42H2,1-2H3,(H,66,70)(H,67,73)(H,68,72)/t54-,55-,59+,60?,63?/m0/s1
InChIKeyNMEXMTFYZOCLAY-VWVWUKEKSA-N
MW1054.36 g/mol
LogP10.46
Rot. Bonds15

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

(6S,12R,13S)-2-[1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-6-[(4-fluorophenyl)methyl]-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-9-trityl-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone (PubChem CID 91144756) has the molecular formula C64H64FN3O6S2 and a molecular weight of 1054.36 g/mol. Its IUPAC name is (6S,12R,13S)-2-[1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-6-[(4-fluorophenyl)methyl]-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-9-trityl-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone.

Molecular Properties

Compound Name(6S,12R,13S)-2-[1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-6-[(4-fluorophenyl)methyl]-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-9-trityl-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
PubChem CID91144756
Molecular FormulaC64H64FN3O6S2
Molecular Weight1054.36 g/mol
Exact Mass1053.42
IUPAC Name(6S,12R,13S)-2-[1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-6-[(4-fluorophenyl)methyl]-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-9-trityl-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
SMILESCC(C)[C@H]1NC(=O)C(C(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CC(CS)(C(=CCCS)c2ccc(C(c3ccccc3)c3ccccc3)cc2)OC(=O)C[C@@H]1O
InChIInChI=1S/C64H64FN3O6S2/c1-43(2)59-55(69)40-57(71)74-63(42-76,53(29-18-38-75)45-32-34-48(35-33-45)58(46-19-8-3-9-20-46)47-21-10-4-11-22-47)41-56(70)66-54(39-44-30-36-52(65)37-31-44)61(72)68-60(62(73)67-59)64(49-23-12-5-13-24-49,50-25-14-6-15-26-50)51-27-16-7-17-28-51/h3-17,19-37,43,54-55,58-60,69,75-76H,18,38-42H2,1-2H3,(H,66,70)(H,67,73)(H,68,72)/t54-,55-,59+,60?,63?/m0/s1
InChIKeyNMEXMTFYZOCLAY-VWVWUKEKSA-N
XLogP10.46
TPSA133.83 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001054.36
LogP ≤ 510.46
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 (6S,12R,13S)-2-[1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-6-[(4-fluorophenyl)methyl]-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-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 (6S,12R,13S)-2-[1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-6-[(4-fluorophenyl)methyl]-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-9-trityl-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?
The IUPAC name of (6S,12R,13S)-2-[1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-6-[(4-fluorophenyl)methyl]-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-9-trityl-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone (CID 91144756) is (6S,12R,13S)-2-[1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-6-[(4-fluorophenyl)methyl]-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-9-trityl-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone.
What is the SMILES notation for (6S,12R,13S)-2-[1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-6-[(4-fluorophenyl)methyl]-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-9-trityl-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?
The canonical SMILES for (6S,12R,13S)-2-[1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-6-[(4-fluorophenyl)methyl]-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-9-trityl-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone is CC(C)[C@H]1NC(=O)C(C(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CC(CS)(C(=CCCS)c2ccc(C(c3ccccc3)c3ccccc3)cc2)OC(=O)C[C@@H]1O.
What is the InChIKey of (6S,12R,13S)-2-[1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-6-[(4-fluorophenyl)methyl]-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-9-trityl-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?
The InChIKey is NMEXMTFYZOCLAY-VWVWUKEKSA-N. The full InChI is InChI=1S/C64H64FN3O6S2/c1-43(2)59-55(69)40-57(71)74-63(42-76,53(29-18-38-75)45-32-34-48(35-33-45)58(46-19-8-3-9-20-46)47-21-10-4-11-22-47)41-56(70)66-54(39-44-30-36-52(65)37-31-44)61(72)68-60(62(73)67-59)64(49-23-12-5-13-24-49,50-25-14-6-15-26-50)51-27-16-7-17-28-51/h3-17,19-37,43,54-55,58-60,69,75-76H,18,38-42H2,1-2H3,(H,66,70)(H,67,73)(H,68,72)/t54-,55-,59+,60?,63?/m0/s1.
What are the key properties of (6S,12R,13S)-2-[1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-6-[(4-fluorophenyl)methyl]-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-9-trityl-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?
(6S,12R,13S)-2-[1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-6-[(4-fluorophenyl)methyl]-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-9-trityl-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone has a molecular weight of 1054.36 g/mol, XLogP of 10.46, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,12R,13S)-2-[1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-6-[(4-fluorophenyl)methyl]-13-hydroxy-12-propan-2-yl-2-(sulfanylmethyl)-9-trityl-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone is sourced from PubChem (CID 91144756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).