[(5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanoate

C30H40N2O8 — CID 90480498

IUPAC[(5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanoate
SMILESC[C@@H]1CCC2[C@@H](C)[C@H](OC(=O)CCC(=O)N3CC4CC(C3)c3cccc(=O)n3C4)O[C@@H]3OC4(C)CCC1[C@@]23OO4
InChIInChI=1S/C30H40N2O8/c1-17-7-8-22-18(2)27(37-28-30(22)21(17)11-12-29(3,38-28)39-40-30)36-26(35)10-9-24(33)31-14-19-13-20(16-31)23-5-4-6-25(34)32(23)15-19/h4-6,17-22,27-28H,7-16H2,1-3H3/t17-,18-,19?,20?,21?,22?,27-,28-,29?,30-/m1/s1
InChIKeyZNQOPMBNBKGFCU-AZOLRRRPSA-N
MW556.66 g/mol
LogP3.33
Rot. Bonds4

About [(5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanoate

[(5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanoate (PubChem CID 90480498) has the molecular formula C30H40N2O8 and a molecular weight of 556.66 g/mol. Its IUPAC name is [(5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanoate.

Molecular Properties

Compound Name[(5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanoate
PubChem CID90480498
Molecular FormulaC30H40N2O8
Molecular Weight556.66 g/mol
Exact Mass556.28
IUPAC Name[(5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanoate
SMILESC[C@@H]1CCC2[C@@H](C)[C@H](OC(=O)CCC(=O)N3CC4CC(C3)c3cccc(=O)n3C4)O[C@@H]3OC4(C)CCC1[C@@]23OO4
InChIInChI=1S/C30H40N2O8/c1-17-7-8-22-18(2)27(37-28-30(22)21(17)11-12-29(3,38-28)39-40-30)36-26(35)10-9-24(33)31-14-19-13-20(16-31)23-5-4-6-25(34)32(23)15-19/h4-6,17-22,27-28H,7-16H2,1-3H3/t17-,18-,19?,20?,21?,22?,27-,28-,29?,30-/m1/s1
InChIKeyZNQOPMBNBKGFCU-AZOLRRRPSA-N
XLogP3.33
TPSA105.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanoate?
The IUPAC name of [(5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanoate (CID 90480498) is [(5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanoate.
What is the SMILES notation for [(5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanoate?
The canonical SMILES for [(5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanoate is C[C@@H]1CCC2[C@@H](C)[C@H](OC(=O)CCC(=O)N3CC4CC(C3)c3cccc(=O)n3C4)O[C@@H]3OC4(C)CCC1[C@@]23OO4.
What is the InChIKey of [(5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanoate?
The InChIKey is ZNQOPMBNBKGFCU-AZOLRRRPSA-N. The full InChI is InChI=1S/C30H40N2O8/c1-17-7-8-22-18(2)27(37-28-30(22)21(17)11-12-29(3,38-28)39-40-30)36-26(35)10-9-24(33)31-14-19-13-20(16-31)23-5-4-6-25(34)32(23)15-19/h4-6,17-22,27-28H,7-16H2,1-3H3/t17-,18-,19?,20?,21?,22?,27-,28-,29?,30-/m1/s1.
What are the key properties of [(5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanoate?
[(5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanoate has a molecular weight of 556.66 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanoate is sourced from PubChem (CID 90480498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).