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

C43H59NO10 — CID 142961867

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

[(3R)-2-[[(6R,7S,9R,11E,13S)-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate (PubChem CID 142961867) has the molecular formula C43H59NO10 and a molecular weight of 749.94 g/mol. Its IUPAC name is [(3R)-2-[[(6R,7S,9R,11E,13S)-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(3R)-2-[[(6R,7S,9R,11E,13S)-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
• PubChem CID: 142961867
• Molecular Formula: C43H59NO10
• Molecular Weight: 749.94 g/mol
• Exact Mass: 749.41
• IUPAC Name: [(3R)-2-[[(6R,7S,9R,11E,13S)-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
• SMILES: CCC1OC(=O)C(C)C(=O)C(C)[C@@H](OC2OC(C)CC(N(C)C)[C@H]2OC(=O)c2ccccc2)[C@@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@@]1(O)Cc1ccccc1
• InChI: InChI=1S/C43H59NO10/c1-11-34-43(49,25-31-18-14-12-15-19-31)24-27(3)35(45)26(2)23-42(7,50-10)38(29(5)36(46)30(6)39(47)52-34)54-41-37(33(44(8)9)22-28(4)51-41)53-40(48)32-20-16-13-17-21-32/h12-21,24,26,28-30,33-34,37-38,41,49H,11,22-23,25H2,1-10H3/b27-24+/t26-,28?,29?,30?,33?,34?,37-,38-,41?,42+,43-/m1/s1
• InChIKey: YSXXCXMTLOSCAG-JOHSFGBLSA-N
• XLogP: 5.76
• TPSA: 137.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.94
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R)-2-[[(6R,7S,9R,11E,13S)-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate (CID 142961867) is [(3R)-2-[[(6R,7S,9R,11E,13S)-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate.

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

The canonical SMILES for [(3R)-2-[[(6R,7S,9R,11E,13S)-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate is CCC1OC(=O)C(C)C(=O)C(C)[C@@H](OC2OC(C)CC(N(C)C)[C@H]2OC(=O)c2ccccc2)[C@@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@@]1(O)Cc1ccccc1.

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

The InChIKey is YSXXCXMTLOSCAG-JOHSFGBLSA-N. The full InChI is InChI=1S/C43H59NO10/c1-11-34-43(49,25-31-18-14-12-15-19-31)24-27(3)35(45)26(2)23-42(7,50-10)38(29(5)36(46)30(6)39(47)52-34)54-41-37(33(44(8)9)22-28(4)51-41)53-40(48)32-20-16-13-17-21-32/h12-21,24,26,28-30,33-34,37-38,41,49H,11,22-23,25H2,1-10H3/b27-24+/t26-,28?,29?,30?,33?,34?,37-,38-,41?,42+,43-/m1/s1.

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

[(3R)-2-[[(6R,7S,9R,11E,13S)-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate has a molecular weight of 749.94 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-2-[[(6R,7S,9R,11E,13S)-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate is sourced from PubChem (CID 142961867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).