[(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-3-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate

C52H64N4O11 — CID 139342018

IUPAC[(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-3-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@]2(OC(=O)c3ccccc3)CO[C@H](C)C[C@@H]2N(C)C)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)OC(=O)n1ccnc1
InChIInChI=1S/C52H64N4O11/c1-11-43-50(7,67-49(61)56-24-23-53-32-56)28-33(2)44(57)34(3)29-51(8,63-25-17-18-38-27-40-21-15-16-22-41(40)54-30-38)46(36(5)45(58)37(6)47(59)64-43)65-52(31-62-35(4)26-42(52)55(9)10)66-48(60)39-19-13-12-14-20-39/h12-24,27-28,30,32,34-37,42-43,46H,11,25-26,29,31H2,1-10H3/b18-17+,33-28+/t34-,35-,36+,37-,42+,43-,46-,50+,51-,52+/m1/s1
InChIKeyBCTJOCDTRGBDJJ-SDMFEMDBSA-N
MW921.10 g/mol
LogP8.06
Rot. Bonds11

About [(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-3-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate

[(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-3-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate (PubChem CID 139342018) has the molecular formula C52H64N4O11 and a molecular weight of 921.10 g/mol. Its IUPAC name is [(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-3-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate.

Molecular Properties

Compound Name[(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-3-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate
PubChem CID139342018
Molecular FormulaC52H64N4O11
Molecular Weight921.10 g/mol
Exact Mass920.46
IUPAC Name[(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-3-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@]2(OC(=O)c3ccccc3)CO[C@H](C)C[C@@H]2N(C)C)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)OC(=O)n1ccnc1
InChIInChI=1S/C52H64N4O11/c1-11-43-50(7,67-49(61)56-24-23-53-32-56)28-33(2)44(57)34(3)29-51(8,63-25-17-18-38-27-40-21-15-16-22-41(40)54-30-38)46(36(5)45(58)37(6)47(59)64-43)65-52(31-62-35(4)26-42(52)55(9)10)66-48(60)39-19-13-12-14-20-39/h12-24,27-28,30,32,34-37,42-43,46H,11,25-26,29,31H2,1-10H3/b18-17+,33-28+/t34-,35-,36+,37-,42+,43-,46-,50+,51-,52+/m1/s1
InChIKeyBCTJOCDTRGBDJJ-SDMFEMDBSA-N
XLogP8.06
TPSA174.68 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.10
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-3-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-3-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate?
The IUPAC name of [(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-3-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate (CID 139342018) is [(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-3-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate.
What is the SMILES notation for [(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-3-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate?
The canonical SMILES for [(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-3-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@]2(OC(=O)c3ccccc3)CO[C@H](C)C[C@@H]2N(C)C)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)OC(=O)n1ccnc1.
What is the InChIKey of [(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-3-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate?
The InChIKey is BCTJOCDTRGBDJJ-SDMFEMDBSA-N. The full InChI is InChI=1S/C52H64N4O11/c1-11-43-50(7,67-49(61)56-24-23-53-32-56)28-33(2)44(57)34(3)29-51(8,63-25-17-18-38-27-40-21-15-16-22-41(40)54-30-38)46(36(5)45(58)37(6)47(59)64-43)65-52(31-62-35(4)26-42(52)55(9)10)66-48(60)39-19-13-12-14-20-39/h12-24,27-28,30,32,34-37,42-43,46H,11,25-26,29,31H2,1-10H3/b18-17+,33-28+/t34-,35-,36+,37-,42+,43-,46-,50+,51-,52+/m1/s1.
What are the key properties of [(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-3-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate?
[(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-3-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate has a molecular weight of 921.10 g/mol, XLogP of 8.06, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-3-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate is sourced from PubChem (CID 139342018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).