[(1S,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-(morpholin-4-ylamino)-4-oxobutanoate

C23H36N2O8 — CID 87047383

IUPAC[(1S,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-(morpholin-4-ylamino)-4-oxobutanoate
SMILESC[C@@H]1CCC2[C@@H](C)[C@H](OC(=O)CCC(=O)NN3CCOCC3)O[C@@H]3O[C@]4(C)CCC1[C@@]23OO4
InChIInChI=1S/C23H36N2O8/c1-14-4-5-17-15(2)20(29-19(27)7-6-18(26)24-25-10-12-28-13-11-25)30-21-23(17)16(14)8-9-22(3,31-21)32-33-23/h14-17,20-21H,4-13H2,1-3H3,(H,24,26)/t14-,15-,16?,17?,20-,21-,22+,23-/m1/s1
InChIKeyFBQSKFBDDWKIAP-WUDLHKILSA-N
MW468.55 g/mol
LogP1.88
Rot. Bonds5

About [(1S,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-(morpholin-4-ylamino)-4-oxobutanoate

[(1S,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-(morpholin-4-ylamino)-4-oxobutanoate (PubChem CID 87047383) has the molecular formula C23H36N2O8 and a molecular weight of 468.55 g/mol. Its IUPAC name is [(1S,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-(morpholin-4-ylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[(1S,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-(morpholin-4-ylamino)-4-oxobutanoate
PubChem CID87047383
Molecular FormulaC23H36N2O8
Molecular Weight468.55 g/mol
Exact Mass468.25
IUPAC Name[(1S,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-(morpholin-4-ylamino)-4-oxobutanoate
SMILESC[C@@H]1CCC2[C@@H](C)[C@H](OC(=O)CCC(=O)NN3CCOCC3)O[C@@H]3O[C@]4(C)CCC1[C@@]23OO4
InChIInChI=1S/C23H36N2O8/c1-14-4-5-17-15(2)20(29-19(27)7-6-18(26)24-25-10-12-28-13-11-25)30-21-23(17)16(14)8-9-22(3,31-21)32-33-23/h14-17,20-21H,4-13H2,1-3H3,(H,24,26)/t14-,15-,16?,17?,20-,21-,22+,23-/m1/s1
InChIKeyFBQSKFBDDWKIAP-WUDLHKILSA-N
XLogP1.88
TPSA104.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,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-(morpholin-4-ylamino)-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,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-(morpholin-4-ylamino)-4-oxobutanoate?
The IUPAC name of [(1S,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-(morpholin-4-ylamino)-4-oxobutanoate (CID 87047383) is [(1S,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-(morpholin-4-ylamino)-4-oxobutanoate.
What is the SMILES notation for [(1S,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-(morpholin-4-ylamino)-4-oxobutanoate?
The canonical SMILES for [(1S,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-(morpholin-4-ylamino)-4-oxobutanoate is C[C@@H]1CCC2[C@@H](C)[C@H](OC(=O)CCC(=O)NN3CCOCC3)O[C@@H]3O[C@]4(C)CCC1[C@@]23OO4.
What is the InChIKey of [(1S,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-(morpholin-4-ylamino)-4-oxobutanoate?
The InChIKey is FBQSKFBDDWKIAP-WUDLHKILSA-N. The full InChI is InChI=1S/C23H36N2O8/c1-14-4-5-17-15(2)20(29-19(27)7-6-18(26)24-25-10-12-28-13-11-25)30-21-23(17)16(14)8-9-22(3,31-21)32-33-23/h14-17,20-21H,4-13H2,1-3H3,(H,24,26)/t14-,15-,16?,17?,20-,21-,22+,23-/m1/s1.
What are the key properties of [(1S,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-(morpholin-4-ylamino)-4-oxobutanoate?
[(1S,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-(morpholin-4-ylamino)-4-oxobutanoate has a molecular weight of 468.55 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,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-(morpholin-4-ylamino)-4-oxobutanoate is sourced from PubChem (CID 87047383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).