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

C51H86N2O15 — CID 23351031

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

[(2S,3S,4R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(3-phenoxypropoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] pentanoate (PubChem CID 23351031) has the molecular formula C51H86N2O15 and a molecular weight of 967.25 g/mol. Its IUPAC name is [(2S,3S,4R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(3-phenoxypropoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] pentanoate.

Molecular Properties

• Compound Name: [(2S,3S,4R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(3-phenoxypropoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] pentanoate
• PubChem CID: 23351031
• Molecular Formula: C51H86N2O15
• Molecular Weight: 967.25 g/mol
• Exact Mass: 966.60
• IUPAC Name: [(2S,3S,4R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(3-phenoxypropoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] pentanoate
• SMILES: CCCCC(=O)O[C@H]1[C@H](C)OC(O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)C(C)(O)C[C@@H](C)/C(=N\OCCCOc3ccccc3)[C@@H](C)[C@@H](O)[C@](C)(O)[C@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC
• InChI: InChI=1S/C51H86N2O15/c1-15-17-24-39(54)66-46-35(8)64-40(29-50(46,10)60-14)67-43-33(6)45(68-48-42(55)37(53(12)13)27-31(4)63-48)49(9,58)28-30(3)41(52-62-26-21-25-61-36-22-19-18-20-23-36)32(5)44(56)51(11,59)38(16-2)65-47(57)34(43)7/h18-20,22-23,30-35,37-38,40,42-46,48,55-56,58-59H,15-17,21,24-29H2,1-14H3/b52-41+/t30-,31-,32-,33+,34-,35+,37+,38+,40?,42-,43+,44-,45-,46+,48+,49?,50-,51-/m1/s1
• InChIKey: HSIVISMJTQICRI-ZQWGRAEYSA-N
• XLogP: 5.80
• TPSA: 213.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.25
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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,3S,4R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(3-phenoxypropoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] pentanoate?

The IUPAC name of [(2S,3S,4R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(3-phenoxypropoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] pentanoate (CID 23351031) is [(2S,3S,4R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(3-phenoxypropoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] pentanoate.

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

The canonical SMILES for [(2S,3S,4R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(3-phenoxypropoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] pentanoate is CCCCC(=O)O[C@H]1[C@H](C)OC(O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)C(C)(O)C[C@@H](C)/C(=N\OCCCOc3ccccc3)[C@@H](C)[C@@H](O)[C@](C)(O)[C@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC.

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

The InChIKey is HSIVISMJTQICRI-ZQWGRAEYSA-N. The full InChI is InChI=1S/C51H86N2O15/c1-15-17-24-39(54)66-46-35(8)64-40(29-50(46,10)60-14)67-43-33(6)45(68-48-42(55)37(53(12)13)27-31(4)63-48)49(9,58)28-30(3)41(52-62-26-21-25-61-36-22-19-18-20-23-36)32(5)44(56)51(11,59)38(16-2)65-47(57)34(43)7/h18-20,22-23,30-35,37-38,40,42-46,48,55-56,58-59H,15-17,21,24-29H2,1-14H3/b52-41+/t30-,31-,32-,33+,34-,35+,37+,38+,40?,42-,43+,44-,45-,46+,48+,49?,50-,51-/m1/s1.

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

[(2S,3S,4R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(3-phenoxypropoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] pentanoate has a molecular weight of 967.25 g/mol, XLogP of 5.80, 17 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(3-phenoxypropoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] pentanoate is sourced from PubChem (CID 23351031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).