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

C55H84N2O16 — CID 54675069

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

[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-4-[(2R,4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate (PubChem CID 54675069) has the molecular formula C55H84N2O16 and a molecular weight of 1029.27 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-4-[(2R,4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-4-[(2R,4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
• PubChem CID: 54675069
• Molecular Formula: C55H84N2O16
• Molecular Weight: 1029.27 g/mol
• Exact Mass: 1028.58
• IUPAC Name: [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-4-[(2R,4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)c3ccccc3)[C@H](C)O2)[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)(O)C[C@@H](C)/C(=N\OC(C)(C)OC)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C55H84N2O16/c1-17-40-55(12,63)45(58)33(4)42(56-73-52(8,9)64-15)31(2)29-53(10,62)46(72-51-44(39(57(13)14)28-32(3)66-51)70-49(60)37-24-20-18-21-25-37)34(5)43(35(6)48(59)68-40)69-41-30-54(11,65-16)47(36(7)67-41)71-50(61)38-26-22-19-23-27-38/h18-27,31-36,39-41,43-47,51,58,62-63H,17,28-30H2,1-16H3/b56-42+/t31-,32-,33+,34+,35-,36+,39+,40-,41+,43+,44-,45-,46-,47+,51+,53+,54-,55-/m1/s1
• InChIKey: ILLDHQVUOIIRIY-ANDHPLIPSA-N
• XLogP: 6.70
• TPSA: 219.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.27
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-4-[(2R,4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

The IUPAC name of [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-4-[(2R,4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate (CID 54675069) is [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-4-[(2R,4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate.

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

The canonical SMILES for [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-4-[(2R,4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)c3ccccc3)[C@H](C)O2)[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)(O)C[C@@H](C)/C(=N\OC(C)(C)OC)[C@H](C)[C@@H](O)[C@]1(C)O.

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

The InChIKey is ILLDHQVUOIIRIY-ANDHPLIPSA-N. The full InChI is InChI=1S/C55H84N2O16/c1-17-40-55(12,63)45(58)33(4)42(56-73-52(8,9)64-15)31(2)29-53(10,62)46(72-51-44(39(57(13)14)28-32(3)66-51)70-49(60)37-24-20-18-21-25-37)34(5)43(35(6)48(59)68-40)69-41-30-54(11,65-16)47(36(7)67-41)71-50(61)38-26-22-19-23-27-38/h18-27,31-36,39-41,43-47,51,58,62-63H,17,28-30H2,1-16H3/b56-42+/t31-,32-,33+,34+,35-,36+,39+,40-,41+,43+,44-,45-,46-,47+,51+,53+,54-,55-/m1/s1.

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

[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-4-[(2R,4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate has a molecular weight of 1029.27 g/mol, XLogP of 6.70, 14 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-4-[(2R,4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate is sourced from PubChem (CID 54675069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).