S-[(E)-4-[(6R,9R,12R,16S)-9-methyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] octanethioate

C30H50N4O7S — CID 122193364

IUPACS-[(E)-4-[(6R,9R,12R,16S)-9-methyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] octanethioate
SMILESCCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C(C)C)C(=O)NCC(=O)O1
InChIInChI=1S/C30H50N4O7S/c1-7-8-9-10-11-15-25(37)42-16-13-12-14-22-17-23(35)33-27(20(4)5)30(40)32-21(6)28(38)34-26(19(2)3)29(39)31-18-24(36)41-22/h12,14,19-22,26-27H,7-11,13,15-18H2,1-6H3,(H,31,39)(H,32,40)(H,33,35)(H,34,38)/b14-12+/t21-,22-,26-,27-/m1/s1
InChIKeyXNAZTHURLSEPRP-HXWVIUDNSA-N
MW610.82 g/mol
LogP2.77
Rot. Bonds12

About S-[(E)-4-[(6R,9R,12R,16S)-9-methyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] octanethioate

S-[(E)-4-[(6R,9R,12R,16S)-9-methyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] octanethioate (PubChem CID 122193364) has the molecular formula C30H50N4O7S and a molecular weight of 610.82 g/mol. Its IUPAC name is S-[(E)-4-[(6R,9R,12R,16S)-9-methyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] octanethioate.

Molecular Properties

Compound NameS-[(E)-4-[(6R,9R,12R,16S)-9-methyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] octanethioate
PubChem CID122193364
Molecular FormulaC30H50N4O7S
Molecular Weight610.82 g/mol
Exact Mass610.34
IUPAC NameS-[(E)-4-[(6R,9R,12R,16S)-9-methyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] octanethioate
SMILESCCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C(C)C)C(=O)NCC(=O)O1
InChIInChI=1S/C30H50N4O7S/c1-7-8-9-10-11-15-25(37)42-16-13-12-14-22-17-23(35)33-27(20(4)5)30(40)32-21(6)28(38)34-26(19(2)3)29(39)31-18-24(36)41-22/h12,14,19-22,26-27H,7-11,13,15-18H2,1-6H3,(H,31,39)(H,32,40)(H,33,35)(H,34,38)/b14-12+/t21-,22-,26-,27-/m1/s1
InChIKeyXNAZTHURLSEPRP-HXWVIUDNSA-N
XLogP2.77
TPSA159.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.82
LogP ≤ 52.77
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': 'thioester', 'substructure': 'N/A'}

Analyze S-[(E)-4-[(6R,9R,12R,16S)-9-methyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] octanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[(E)-4-[(6R,9R,12R,16S)-9-methyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] octanethioate?
The IUPAC name of S-[(E)-4-[(6R,9R,12R,16S)-9-methyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] octanethioate (CID 122193364) is S-[(E)-4-[(6R,9R,12R,16S)-9-methyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] octanethioate.
What is the SMILES notation for S-[(E)-4-[(6R,9R,12R,16S)-9-methyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] octanethioate?
The canonical SMILES for S-[(E)-4-[(6R,9R,12R,16S)-9-methyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] octanethioate is CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C(C)C)C(=O)NCC(=O)O1.
What is the InChIKey of S-[(E)-4-[(6R,9R,12R,16S)-9-methyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] octanethioate?
The InChIKey is XNAZTHURLSEPRP-HXWVIUDNSA-N. The full InChI is InChI=1S/C30H50N4O7S/c1-7-8-9-10-11-15-25(37)42-16-13-12-14-22-17-23(35)33-27(20(4)5)30(40)32-21(6)28(38)34-26(19(2)3)29(39)31-18-24(36)41-22/h12,14,19-22,26-27H,7-11,13,15-18H2,1-6H3,(H,31,39)(H,32,40)(H,33,35)(H,34,38)/b14-12+/t21-,22-,26-,27-/m1/s1.
What are the key properties of S-[(E)-4-[(6R,9R,12R,16S)-9-methyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] octanethioate?
S-[(E)-4-[(6R,9R,12R,16S)-9-methyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] octanethioate has a molecular weight of 610.82 g/mol, XLogP of 2.77, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-4-[(6R,9R,12R,16S)-9-methyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] octanethioate is sourced from PubChem (CID 122193364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).