[(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl] acetate

C17H24N2O7S — CID 169316347

IUPAC[(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)NCCC(=O)NCCSC(=O)/C=C/C(=O)OCC1(C)C
InChIInChI=1S/C17H24N2O7S/c1-11(20)26-15-16(24)19-7-6-12(21)18-8-9-27-14(23)5-4-13(22)25-10-17(15,2)3/h4-5,15H,6-10H2,1-3H3,(H,18,21)(H,19,24)/b5-4+/t15-/m0/s1
InChIKeyCQQHBPDQYZNHOI-RGDDUWESSA-N
MW400.45 g/mol
LogP-0.06
Rot. Bonds1

About [(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl] acetate

[(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl] acetate (PubChem CID 169316347) has the molecular formula C17H24N2O7S and a molecular weight of 400.45 g/mol. Its IUPAC name is [(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl] acetate.

Molecular Properties

Compound Name[(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl] acetate
PubChem CID169316347
Molecular FormulaC17H24N2O7S
Molecular Weight400.45 g/mol
Exact Mass400.13
IUPAC Name[(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)NCCC(=O)NCCSC(=O)/C=C/C(=O)OCC1(C)C
InChIInChI=1S/C17H24N2O7S/c1-11(20)26-15-16(24)19-7-6-12(21)18-8-9-27-14(23)5-4-13(22)25-10-17(15,2)3/h4-5,15H,6-10H2,1-3H3,(H,18,21)(H,19,24)/b5-4+/t15-/m0/s1
InChIKeyCQQHBPDQYZNHOI-RGDDUWESSA-N
XLogP-0.06
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl] acetate?
The IUPAC name of [(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl] acetate (CID 169316347) is [(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl] acetate.
What is the SMILES notation for [(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl] acetate?
The canonical SMILES for [(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl] acetate is CC(=O)O[C@H]1C(=O)NCCC(=O)NCCSC(=O)/C=C/C(=O)OCC1(C)C.
What is the InChIKey of [(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl] acetate?
The InChIKey is CQQHBPDQYZNHOI-RGDDUWESSA-N. The full InChI is InChI=1S/C17H24N2O7S/c1-11(20)26-15-16(24)19-7-6-12(21)18-8-9-27-14(23)5-4-13(22)25-10-17(15,2)3/h4-5,15H,6-10H2,1-3H3,(H,18,21)(H,19,24)/b5-4+/t15-/m0/s1.
What are the key properties of [(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl] acetate?
[(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl] acetate has a molecular weight of 400.45 g/mol, XLogP of -0.06, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl] acetate is sourced from PubChem (CID 169316347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).