(6R,9S,12R,16S)-12-benzyl-6-propan-2-yl-16-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone

C64H64N4O6S2 — CID 86630475

IUPAC(6R,9S,12R,16S)-12-benzyl-6-propan-2-yl-16-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
SMILESCC(C)[C@H]1NC(=O)[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C[C@@H](/C=C/CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)OC(=O)CNC1=O
InChIInChI=1S/C64H64N4O6S2/c1-46(2)59-62(73)65-44-58(70)74-54(40-24-25-41-75-63(48-28-12-4-13-29-48,49-30-14-5-15-31-49)50-32-16-6-17-33-50)43-57(69)66-55(42-47-26-10-3-11-27-47)60(71)67-56(61(72)68-59)45-76-64(51-34-18-7-19-35-51,52-36-20-8-21-37-52)53-38-22-9-23-39-53/h3-24,26-40,46,54-56,59H,25,41-45H2,1-2H3,(H,65,73)(H,66,69)(H,67,71)(H,68,72)/b40-24+/t54-,55-,56-,59-/m1/s1
InChIKeyARESPAGXZUWBEP-XZDPMXLYSA-N
MW1049.37 g/mol
LogP10.17
Rot. Bonds17

About (6R,9S,12R,16S)-12-benzyl-6-propan-2-yl-16-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone

(6R,9S,12R,16S)-12-benzyl-6-propan-2-yl-16-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone (PubChem CID 86630475) has the molecular formula C64H64N4O6S2 and a molecular weight of 1049.37 g/mol. Its IUPAC name is (6R,9S,12R,16S)-12-benzyl-6-propan-2-yl-16-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(6R,9S,12R,16S)-12-benzyl-6-propan-2-yl-16-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
PubChem CID86630475
Molecular FormulaC64H64N4O6S2
Molecular Weight1049.37 g/mol
Exact Mass1048.43
IUPAC Name(6R,9S,12R,16S)-12-benzyl-6-propan-2-yl-16-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
SMILESCC(C)[C@H]1NC(=O)[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C[C@@H](/C=C/CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)OC(=O)CNC1=O
InChIInChI=1S/C64H64N4O6S2/c1-46(2)59-62(73)65-44-58(70)74-54(40-24-25-41-75-63(48-28-12-4-13-29-48,49-30-14-5-15-31-49)50-32-16-6-17-33-50)43-57(69)66-55(42-47-26-10-3-11-27-47)60(71)67-56(61(72)68-59)45-76-64(51-34-18-7-19-35-51,52-36-20-8-21-37-52)53-38-22-9-23-39-53/h3-24,26-40,46,54-56,59H,25,41-45H2,1-2H3,(H,65,73)(H,66,69)(H,67,71)(H,68,72)/b40-24+/t54-,55-,56-,59-/m1/s1
InChIKeyARESPAGXZUWBEP-XZDPMXLYSA-N
XLogP10.17
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.37
LogP ≤ 510.17
H-Bond Donors ≤ 54
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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R,9S,12R,16S)-12-benzyl-6-propan-2-yl-16-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
The IUPAC name of (6R,9S,12R,16S)-12-benzyl-6-propan-2-yl-16-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone (CID 86630475) is (6R,9S,12R,16S)-12-benzyl-6-propan-2-yl-16-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone.
What is the SMILES notation for (6R,9S,12R,16S)-12-benzyl-6-propan-2-yl-16-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
The canonical SMILES for (6R,9S,12R,16S)-12-benzyl-6-propan-2-yl-16-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone is CC(C)[C@H]1NC(=O)[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C[C@@H](/C=C/CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)OC(=O)CNC1=O.
What is the InChIKey of (6R,9S,12R,16S)-12-benzyl-6-propan-2-yl-16-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
The InChIKey is ARESPAGXZUWBEP-XZDPMXLYSA-N. The full InChI is InChI=1S/C64H64N4O6S2/c1-46(2)59-62(73)65-44-58(70)74-54(40-24-25-41-75-63(48-28-12-4-13-29-48,49-30-14-5-15-31-49)50-32-16-6-17-33-50)43-57(69)66-55(42-47-26-10-3-11-27-47)60(71)67-56(61(72)68-59)45-76-64(51-34-18-7-19-35-51,52-36-20-8-21-37-52)53-38-22-9-23-39-53/h3-24,26-40,46,54-56,59H,25,41-45H2,1-2H3,(H,65,73)(H,66,69)(H,67,71)(H,68,72)/b40-24+/t54-,55-,56-,59-/m1/s1.
What are the key properties of (6R,9S,12R,16S)-12-benzyl-6-propan-2-yl-16-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
(6R,9S,12R,16S)-12-benzyl-6-propan-2-yl-16-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone has a molecular weight of 1049.37 g/mol, XLogP of 10.17, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S,12R,16S)-12-benzyl-6-propan-2-yl-16-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 86630475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).