[(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate

C45H62ClNO11 — CID 11967274

About [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate

[(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate (PubChem CID 11967274) has the molecular formula C45H62ClNO11 and a molecular weight of 828.44 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
• PubChem CID: 11967274
• Molecular Formula: C45H62ClNO11
• Molecular Weight: 828.44 g/mol
• Exact Mass: 827.40
• IUPAC Name: [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@](C)(OC/C=C/c2ccc(Cl)cc2)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C45H62ClNO11/c1-11-35-45(8,53)39(50)28(4)36(48)26(2)25-44(7,54-23-15-16-31-19-21-33(46)22-20-31)40(29(5)37(49)30(6)41(51)56-35)58-43-38(34(47(9)10)24-27(3)55-43)57-42(52)32-17-13-12-14-18-32/h12-22,26-30,34-35,38-40,43,50,53H,11,23-25H2,1-10H3/b16-15+/t26-,27-,28+,29+,30-,34+,35-,38-,39-,40-,43+,44-,45-/m1/s1
• InChIKey: QLZDSMDPQJETIE-JJGHJSAQSA-N
• XLogP: 6.32
• TPSA: 158.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.44
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

The IUPAC name of [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate (CID 11967274) is [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate.

What is the SMILES notation for [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

The canonical SMILES for [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@](C)(OC/C=C/c2ccc(Cl)cc2)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

The InChIKey is QLZDSMDPQJETIE-JJGHJSAQSA-N. The full InChI is InChI=1S/C45H62ClNO11/c1-11-35-45(8,53)39(50)28(4)36(48)26(2)25-44(7,54-23-15-16-31-19-21-33(46)22-20-31)40(29(5)37(49)30(6)41(51)56-35)58-43-38(34(47(9)10)24-27(3)55-43)57-42(52)32-17-13-12-14-18-32/h12-22,26-30,34-35,38-40,43,50,53H,11,23-25H2,1-10H3/b16-15+/t26-,27-,28+,29+,30-,34+,35-,38-,39-,40-,43+,44-,45-/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

[(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate has a molecular weight of 828.44 g/mol, XLogP of 6.32, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate is sourced from PubChem (CID 11967274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).