(2S,6R,9S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-6,12-di(propan-2-yl)-2-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone

C66H79N3O6S2Si — CID 71575596

IUPAC(2S,6R,9S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-6,12-di(propan-2-yl)-2-[(E)-4-tritylsulfanylbut-1-enyl]-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](C(C)C)NC(=O)C[C@@H](/C=C/CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)OC(=O)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C66H79N3O6S2Si/c1-47(2)60-57(75-78(8,9)64(5,6)7)45-59(71)74-55(42-28-29-43-76-65(49-30-16-10-17-31-49,50-32-18-11-19-33-50)51-34-20-12-21-35-51)44-58(70)68-61(48(3)4)63(73)67-56(62(72)69-60)46-77-66(52-36-22-13-23-37-52,53-38-24-14-25-39-53)54-40-26-15-27-41-54/h10-28,30-42,47-48,55-57,60-61H,29,43-46H2,1-9H3,(H,67,73)(H,68,70)(H,69,72)/b42-28+/t55-,56-,57+,60-,61-/m1/s1
InChIKeyDILHTXYAZFOUHW-UIKVHVJWSA-N
MW1102.59 g/mol
LogP13.25
Rot. Bonds18

About (2S,6R,9S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-6,12-di(propan-2-yl)-2-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone

(2S,6R,9S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-6,12-di(propan-2-yl)-2-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone (PubChem CID 71575596) has the molecular formula C66H79N3O6S2Si and a molecular weight of 1102.59 g/mol. Its IUPAC name is (2S,6R,9S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-6,12-di(propan-2-yl)-2-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone.

Molecular Properties

Compound Name(2S,6R,9S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-6,12-di(propan-2-yl)-2-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
PubChem CID71575596
Molecular FormulaC66H79N3O6S2Si
Molecular Weight1102.59 g/mol
Exact Mass1101.52
IUPAC Name(2S,6R,9S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-6,12-di(propan-2-yl)-2-[(E)-4-tritylsulfanylbut-1-enyl]-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](C(C)C)NC(=O)C[C@@H](/C=C/CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)OC(=O)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C66H79N3O6S2Si/c1-47(2)60-57(75-78(8,9)64(5,6)7)45-59(71)74-55(42-28-29-43-76-65(49-30-16-10-17-31-49,50-32-18-11-19-33-50)51-34-20-12-21-35-51)44-58(70)68-61(48(3)4)63(73)67-56(62(72)69-60)46-77-66(52-36-22-13-23-37-52,53-38-24-14-25-39-53)54-40-26-15-27-41-54/h10-28,30-42,47-48,55-57,60-61H,29,43-46H2,1-9H3,(H,67,73)(H,68,70)(H,69,72)/b42-28+/t55-,56-,57+,60-,61-/m1/s1
InChIKeyDILHTXYAZFOUHW-UIKVHVJWSA-N
XLogP13.25
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001102.59
LogP ≤ 513.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,6R,9S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-6,12-di(propan-2-yl)-2-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-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-[tert-butyl(dimethyl)silyl]oxy-6,12-di(propan-2-yl)-2-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?
The IUPAC name of (2S,6R,9S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-6,12-di(propan-2-yl)-2-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone (CID 71575596) is (2S,6R,9S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-6,12-di(propan-2-yl)-2-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone.
What is the SMILES notation for (2S,6R,9S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-6,12-di(propan-2-yl)-2-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?
The canonical SMILES for (2S,6R,9S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-6,12-di(propan-2-yl)-2-[(E)-4-tritylsulfanylbut-1-enyl]-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](C(C)C)NC(=O)C[C@@H](/C=C/CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)OC(=O)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,6R,9S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-6,12-di(propan-2-yl)-2-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?
The InChIKey is DILHTXYAZFOUHW-UIKVHVJWSA-N. The full InChI is InChI=1S/C66H79N3O6S2Si/c1-47(2)60-57(75-78(8,9)64(5,6)7)45-59(71)74-55(42-28-29-43-76-65(49-30-16-10-17-31-49,50-32-18-11-19-33-50)51-34-20-12-21-35-51)44-58(70)68-61(48(3)4)63(73)67-56(62(72)69-60)46-77-66(52-36-22-13-23-37-52,53-38-24-14-25-39-53)54-40-26-15-27-41-54/h10-28,30-42,47-48,55-57,60-61H,29,43-46H2,1-9H3,(H,67,73)(H,68,70)(H,69,72)/b42-28+/t55-,56-,57+,60-,61-/m1/s1.
What are the key properties of (2S,6R,9S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-6,12-di(propan-2-yl)-2-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?
(2S,6R,9S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-6,12-di(propan-2-yl)-2-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone has a molecular weight of 1102.59 g/mol, XLogP of 13.25, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,9S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-6,12-di(propan-2-yl)-2-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone is sourced from PubChem (CID 71575596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).