(3S,6Z,9S,12R,16S)-6-ethylidene-3,12-di(propan-2-yl)-16-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone

C62H66N4O6S2 — CID 11125970

IUPAC(3S,6Z,9S,12R,16S)-6-ethylidene-3,12-di(propan-2-yl)-16-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
SMILESC/C=C1\NC(=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@H](C(C)C)NC1=O
InChIInChI=1S/C62H66N4O6S2/c1-6-52-57(68)66-56(44(4)5)60(71)72-51(39-25-26-40-73-61(45-27-13-7-14-28-45,46-29-15-8-16-30-46)47-31-17-9-18-32-47)41-54(67)65-55(43(2)3)59(70)64-53(58(69)63-52)42-74-62(48-33-19-10-20-34-48,49-35-21-11-22-36-49)50-37-23-12-24-38-50/h6-25,27-39,43-44,51,53,55-56H,26,40-42H2,1-5H3,(H,63,69)(H,64,70)(H,65,67)(H,66,68)/b39-25+,52-6-/t51-,53-,55-,56+/m1/s1
InChIKeyYALWISFBODJUKT-DIUKBXQUSA-N
MW1027.37 g/mol
LogP10.49
Rot. Bonds16

About (3S,6Z,9S,12R,16S)-6-ethylidene-3,12-di(propan-2-yl)-16-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone

(3S,6Z,9S,12R,16S)-6-ethylidene-3,12-di(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 11125970) has the molecular formula C62H66N4O6S2 and a molecular weight of 1027.37 g/mol. Its IUPAC name is (3S,6Z,9S,12R,16S)-6-ethylidene-3,12-di(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(3S,6Z,9S,12R,16S)-6-ethylidene-3,12-di(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 CID11125970
Molecular FormulaC62H66N4O6S2
Molecular Weight1027.37 g/mol
Exact Mass1026.44
IUPAC Name(3S,6Z,9S,12R,16S)-6-ethylidene-3,12-di(propan-2-yl)-16-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
SMILESC/C=C1\NC(=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@H](C(C)C)NC1=O
InChIInChI=1S/C62H66N4O6S2/c1-6-52-57(68)66-56(44(4)5)60(71)72-51(39-25-26-40-73-61(45-27-13-7-14-28-45,46-29-15-8-16-30-46)47-31-17-9-18-32-47)41-54(67)65-55(43(2)3)59(70)64-53(58(69)63-52)42-74-62(48-33-19-10-20-34-48,49-35-21-11-22-36-49)50-37-23-12-24-38-50/h6-25,27-39,43-44,51,53,55-56H,26,40-42H2,1-5H3,(H,63,69)(H,64,70)(H,65,67)(H,66,68)/b39-25+,52-6-/t51-,53-,55-,56+/m1/s1
InChIKeyYALWISFBODJUKT-DIUKBXQUSA-N
XLogP10.49
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.37
LogP ≤ 510.49
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (3S,6Z,9S,12R,16S)-6-ethylidene-3,12-di(propan-2-yl)-16-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6Z,9S,12R,16S)-6-ethylidene-3,12-di(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 (3S,6Z,9S,12R,16S)-6-ethylidene-3,12-di(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 11125970) is (3S,6Z,9S,12R,16S)-6-ethylidene-3,12-di(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 (3S,6Z,9S,12R,16S)-6-ethylidene-3,12-di(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 (3S,6Z,9S,12R,16S)-6-ethylidene-3,12-di(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 C/C=C1\NC(=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@H](C(C)C)NC1=O.
What is the InChIKey of (3S,6Z,9S,12R,16S)-6-ethylidene-3,12-di(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 YALWISFBODJUKT-DIUKBXQUSA-N. The full InChI is InChI=1S/C62H66N4O6S2/c1-6-52-57(68)66-56(44(4)5)60(71)72-51(39-25-26-40-73-61(45-27-13-7-14-28-45,46-29-15-8-16-30-46)47-31-17-9-18-32-47)41-54(67)65-55(43(2)3)59(70)64-53(58(69)63-52)42-74-62(48-33-19-10-20-34-48,49-35-21-11-22-36-49)50-37-23-12-24-38-50/h6-25,27-39,43-44,51,53,55-56H,26,40-42H2,1-5H3,(H,63,69)(H,64,70)(H,65,67)(H,66,68)/b39-25+,52-6-/t51-,53-,55-,56+/m1/s1.
What are the key properties of (3S,6Z,9S,12R,16S)-6-ethylidene-3,12-di(propan-2-yl)-16-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
(3S,6Z,9S,12R,16S)-6-ethylidene-3,12-di(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 1027.37 g/mol, XLogP of 10.49, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6Z,9S,12R,16S)-6-ethylidene-3,12-di(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 11125970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).