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

C37H57NO12 — CID 22726561

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

[(3R,4S,6R)-4-(dimethylamino)-2-[[(5R,6R,7S,9R,11S,12R,13S,14S)-14-ethyl-3,12,13-trihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] benzoate (PubChem CID 22726561) has the molecular formula C37H57NO12 and a molecular weight of 707.86 g/mol. Its IUPAC name is [(3R,4S,6R)-4-(dimethylamino)-2-[[(5R,6R,7S,9R,11S,12R,13S,14S)-14-ethyl-3,12,13-trihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(3R,4S,6R)-4-(dimethylamino)-2-[[(5R,6R,7S,9R,11S,12R,13S,14S)-14-ethyl-3,12,13-trihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] benzoate
• PubChem CID: 22726561
• Molecular Formula: C37H57NO12
• Molecular Weight: 707.86 g/mol
• Exact Mass: 707.39
• IUPAC Name: [(3R,4S,6R)-4-(dimethylamino)-2-[[(5R,6R,7S,9R,11S,12R,13S,14S)-14-ethyl-3,12,13-trihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] benzoate
• SMILES: CC[C@@H]1OC(=O)C(C)(O)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@@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C37H57NO12/c1-12-26-36(7,44)29(40)22(4)27(39)20(2)19-35(6,46-11)31(23(5)30(41)37(8,45)34(43)48-26)50-33-28(25(38(9)10)18-21(3)47-33)49-32(42)24-16-14-13-15-17-24/h13-17,20-23,25-26,28-29,31,33,40,44-45H,12,18-19H2,1-11H3/t20-,21-,22-,23+,25+,26+,28-,29-,31-,33?,35+,36-,37?/m1/s1
• InChIKey: RRZKTKUMUDLDJE-UGFPJMDKSA-N
• XLogP: 2.70
• TPSA: 178.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.86
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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)-4-(dimethylamino)-2-[[(5R,6R,7S,9R,11S,12R,13S,14S)-14-ethyl-3,12,13-trihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] benzoate?

The IUPAC name of [(3R,4S,6R)-4-(dimethylamino)-2-[[(5R,6R,7S,9R,11S,12R,13S,14S)-14-ethyl-3,12,13-trihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] benzoate (CID 22726561) is [(3R,4S,6R)-4-(dimethylamino)-2-[[(5R,6R,7S,9R,11S,12R,13S,14S)-14-ethyl-3,12,13-trihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] benzoate.

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

The canonical SMILES for [(3R,4S,6R)-4-(dimethylamino)-2-[[(5R,6R,7S,9R,11S,12R,13S,14S)-14-ethyl-3,12,13-trihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] benzoate is CC[C@@H]1OC(=O)C(C)(O)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@@H](C)[C@@H](O)[C@]1(C)O.

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

The InChIKey is RRZKTKUMUDLDJE-UGFPJMDKSA-N. The full InChI is InChI=1S/C37H57NO12/c1-12-26-36(7,44)29(40)22(4)27(39)20(2)19-35(6,46-11)31(23(5)30(41)37(8,45)34(43)48-26)50-33-28(25(38(9)10)18-21(3)47-33)49-32(42)24-16-14-13-15-17-24/h13-17,20-23,25-26,28-29,31,33,40,44-45H,12,18-19H2,1-11H3/t20-,21-,22-,23+,25+,26+,28-,29-,31-,33?,35+,36-,37?/m1/s1.

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

[(3R,4S,6R)-4-(dimethylamino)-2-[[(5R,6R,7S,9R,11S,12R,13S,14S)-14-ethyl-3,12,13-trihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] benzoate has a molecular weight of 707.86 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-4-(dimethylamino)-2-[[(5R,6R,7S,9R,11S,12R,13S,14S)-14-ethyl-3,12,13-trihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] benzoate is sourced from PubChem (CID 22726561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).