[(1S,4S,7R,9R,10S,11R)-9-tert-butyl-9,10-dihydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate

C17H21NO9 — CID 176738160

IUPAC[(1S,4S,7R,9R,10S,11R)-9-tert-butyl-9,10-dihydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate
SMILESCC(=O)OC1C(=O)N[C@H]2OC(=O)[C@]34CC(=O)O[C@H]3[C@H](O)[C@@](O)(C(C)(C)C)C124
InChIInChI=1S/C17H21NO9/c1-6(19)25-10-11(22)18-12-16(10)15(13(23)27-12)5-7(20)26-9(15)8(21)17(16,24)14(2,3)4/h8-10,12,21,24H,5H2,1-4H3,(H,18,22)/t8-,9-,10?,12-,15-,16?,17+/m0/s1
InChIKeyZUUFZSNPIBGMGT-BTDNEKRYSA-N
MW383.35 g/mol
LogP-1.63
Rot. Bonds1

About [(1S,4S,7R,9R,10S,11R)-9-tert-butyl-9,10-dihydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate

[(1S,4S,7R,9R,10S,11R)-9-tert-butyl-9,10-dihydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate (PubChem CID 176738160) has the molecular formula C17H21NO9 and a molecular weight of 383.35 g/mol. Its IUPAC name is [(1S,4S,7R,9R,10S,11R)-9-tert-butyl-9,10-dihydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,7R,9R,10S,11R)-9-tert-butyl-9,10-dihydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate
PubChem CID176738160
Molecular FormulaC17H21NO9
Molecular Weight383.35 g/mol
Exact Mass383.12
IUPAC Name[(1S,4S,7R,9R,10S,11R)-9-tert-butyl-9,10-dihydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate
SMILESCC(=O)OC1C(=O)N[C@H]2OC(=O)[C@]34CC(=O)O[C@H]3[C@H](O)[C@@](O)(C(C)(C)C)C124
InChIInChI=1S/C17H21NO9/c1-6(19)25-10-11(22)18-12-16(10)15(13(23)27-12)5-7(20)26-9(15)8(21)17(16,24)14(2,3)4/h8-10,12,21,24H,5H2,1-4H3,(H,18,22)/t8-,9-,10?,12-,15-,16?,17+/m0/s1
InChIKeyZUUFZSNPIBGMGT-BTDNEKRYSA-N
XLogP-1.63
TPSA148.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 5-1.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1S,4S,7R,9R,10S,11R)-9-tert-butyl-9,10-dihydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,7R,9R,10S,11R)-9-tert-butyl-9,10-dihydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate?
The IUPAC name of [(1S,4S,7R,9R,10S,11R)-9-tert-butyl-9,10-dihydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate (CID 176738160) is [(1S,4S,7R,9R,10S,11R)-9-tert-butyl-9,10-dihydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate.
What is the SMILES notation for [(1S,4S,7R,9R,10S,11R)-9-tert-butyl-9,10-dihydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate?
The canonical SMILES for [(1S,4S,7R,9R,10S,11R)-9-tert-butyl-9,10-dihydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate is CC(=O)OC1C(=O)N[C@H]2OC(=O)[C@]34CC(=O)O[C@H]3[C@H](O)[C@@](O)(C(C)(C)C)C124.
What is the InChIKey of [(1S,4S,7R,9R,10S,11R)-9-tert-butyl-9,10-dihydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate?
The InChIKey is ZUUFZSNPIBGMGT-BTDNEKRYSA-N. The full InChI is InChI=1S/C17H21NO9/c1-6(19)25-10-11(22)18-12-16(10)15(13(23)27-12)5-7(20)26-9(15)8(21)17(16,24)14(2,3)4/h8-10,12,21,24H,5H2,1-4H3,(H,18,22)/t8-,9-,10?,12-,15-,16?,17+/m0/s1.
What are the key properties of [(1S,4S,7R,9R,10S,11R)-9-tert-butyl-9,10-dihydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate?
[(1S,4S,7R,9R,10S,11R)-9-tert-butyl-9,10-dihydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate has a molecular weight of 383.35 g/mol, XLogP of -1.63, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,7R,9R,10S,11R)-9-tert-butyl-9,10-dihydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate is sourced from PubChem (CID 176738160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).