[(3R,4S,6R)-2-[[(3R,5R,6R,7S,9R,13S,14R)-13,14-diethyl-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

C38H57NO10 — CID 90881632

About [(3R,4S,6R)-2-[[(3R,5R,6R,7S,9R,13S,14R)-13,14-diethyl-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,4S,6R)-2-[[(3R,5R,6R,7S,9R,13S,14R)-13,14-diethyl-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 90881632) has the molecular formula C38H57NO10 and a molecular weight of 687.87 g/mol. Its IUPAC name is [(3R,4S,6R)-2-[[(3R,5R,6R,7S,9R,13S,14R)-13,14-diethyl-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,4S,6R)-2-[[(3R,5R,6R,7S,9R,13S,14R)-13,14-diethyl-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: 90881632
• Molecular Formula: C38H57NO10
• Molecular Weight: 687.87 g/mol
• Exact Mass: 687.40
• IUPAC Name: [(3R,4S,6R)-2-[[(3R,5R,6R,7S,9R,13S,14R)-13,14-diethyl-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: 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)CC
• InChI: InChI=1S/C38H57NO10/c1-12-29-38(44,13-2)21-23(4)30(40)22(3)20-37(8,45-11)33(25(6)31(41)26(7)34(42)47-29)49-36-32(28(39(9)10)19-24(5)46-36)48-35(43)27-17-15-14-16-18-27/h14-18,21-22,24-26,28-29,32-33,36,44H,12-13,19-20H2,1-11H3/t22-,24-,25+,26-,28+,29-,32-,33-,36?,37+,38+/m1/s1
• InChIKey: GXCPFGWEENCRHY-PFWIVYMRSA-N
• XLogP: 4.93
• TPSA: 137.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.87
LogP ≤ 5	4.93
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,4S,6R)-2-[[(3R,5R,6R,7S,9R,13S,14R)-13,14-diethyl-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,4S,6R)-2-[[(3R,5R,6R,7S,9R,13S,14R)-13,14-diethyl-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 90881632) is [(3R,4S,6R)-2-[[(3R,5R,6R,7S,9R,13S,14R)-13,14-diethyl-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,4S,6R)-2-[[(3R,5R,6R,7S,9R,13S,14R)-13,14-diethyl-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,4S,6R)-2-[[(3R,5R,6R,7S,9R,13S,14R)-13,14-diethyl-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 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)CC.

What is the InChIKey of [(3R,4S,6R)-2-[[(3R,5R,6R,7S,9R,13S,14R)-13,14-diethyl-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 GXCPFGWEENCRHY-PFWIVYMRSA-N. The full InChI is InChI=1S/C38H57NO10/c1-12-29-38(44,13-2)21-23(4)30(40)22(3)20-37(8,45-11)33(25(6)31(41)26(7)34(42)47-29)49-36-32(28(39(9)10)19-24(5)46-36)48-35(43)27-17-15-14-16-18-27/h14-18,21-22,24-26,28-29,32-33,36,44H,12-13,19-20H2,1-11H3/t22-,24-,25+,26-,28+,29-,32-,33-,36?,37+,38+/m1/s1.

What are the key properties of [(3R,4S,6R)-2-[[(3R,5R,6R,7S,9R,13S,14R)-13,14-diethyl-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,4S,6R)-2-[[(3R,5R,6R,7S,9R,13S,14R)-13,14-diethyl-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 687.87 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-2-[[(3R,5R,6R,7S,9R,13S,14R)-13,14-diethyl-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 90881632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).