[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7S,9R,11E,13S,14R)-14-ethyl-13-formyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate

C37H53NO11 — CID 59657338

About [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7S,9R,11E,13S,14R)-14-ethyl-13-formyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate

[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7S,9R,11E,13S,14R)-14-ethyl-13-formyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate (PubChem CID 59657338) has the molecular formula C37H53NO11 and a molecular weight of 687.83 g/mol. Its IUPAC name is [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7S,9R,11E,13S,14R)-14-ethyl-13-formyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7S,9R,11E,13S,14R)-14-ethyl-13-formyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate
• PubChem CID: 59657338
• Molecular Formula: C37H53NO11
• Molecular Weight: 687.83 g/mol
• Exact Mass: 687.36
• IUPAC Name: [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7S,9R,11E,13S,14R)-14-ethyl-13-formyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@@]1(O)C=O
• InChI: InChI=1S/C37H53NO11/c1-11-28-37(44,20-39)19-22(3)29(40)21(2)18-36(7,45-10)32(24(5)30(41)25(6)33(42)47-28)49-35-31(27(38(8)9)17-23(4)46-35)48-34(43)26-15-13-12-14-16-26/h12-16,19-21,23-25,27-28,31-32,35,44H,11,17-18H2,1-10H3/b22-19+/t21-,23-,24+,25-,27+,28-,31-,32-,35?,36+,37-/m1/s1
• InChIKey: OYZZYWQQOKWSAG-XIISIACJSA-N
• XLogP: 3.72
• TPSA: 154.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.83
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7S,9R,11E,13S,14R)-14-ethyl-13-formyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate?

The IUPAC name of [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7S,9R,11E,13S,14R)-14-ethyl-13-formyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate (CID 59657338) is [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7S,9R,11E,13S,14R)-14-ethyl-13-formyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate.

What is the SMILES notation for [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7S,9R,11E,13S,14R)-14-ethyl-13-formyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate?

The canonical SMILES for [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7S,9R,11E,13S,14R)-14-ethyl-13-formyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@@]1(O)C=O.

What is the InChIKey of [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7S,9R,11E,13S,14R)-14-ethyl-13-formyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate?

The InChIKey is OYZZYWQQOKWSAG-XIISIACJSA-N. The full InChI is InChI=1S/C37H53NO11/c1-11-28-37(44,20-39)19-22(3)29(40)21(2)18-36(7,45-10)32(24(5)30(41)25(6)33(42)47-28)49-35-31(27(38(8)9)17-23(4)46-35)48-34(43)26-15-13-12-14-16-26/h12-16,19-21,23-25,27-28,31-32,35,44H,11,17-18H2,1-10H3/b22-19+/t21-,23-,24+,25-,27+,28-,31-,32-,35?,36+,37-/m1/s1.

What are the key properties of [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7S,9R,11E,13S,14R)-14-ethyl-13-formyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate?

[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7S,9R,11E,13S,14R)-14-ethyl-13-formyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate has a molecular weight of 687.83 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7S,9R,11E,13S,14R)-14-ethyl-13-formyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate is sourced from PubChem (CID 59657338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).