[(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] benzoate

C45H68N2O12 — CID 23351051

About [(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] benzoate

[(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] benzoate (PubChem CID 23351051) has the molecular formula C45H68N2O12 and a molecular weight of 829.04 g/mol. Its IUPAC name is [(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] benzoate.

Molecular Properties

• Compound Name: [(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] benzoate
• PubChem CID: 23351051
• Molecular Formula: C45H68N2O12
• Molecular Weight: 829.04 g/mol
• Exact Mass: 828.48
• IUPAC Name: [(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] benzoate
• SMILES: CC[C@@H]1OC(=O)[C@H](C)[C@@H](OC(=O)c2ccccc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C(C)(O)C[C@@H](C)/C(=N\OCCCOc2ccccc2)[C@@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C45H68N2O12/c1-11-35-45(8,53)39(49)29(4)36(46-55-24-18-23-54-33-21-16-13-17-22-33)27(2)26-44(7,52)40(59-43-37(48)34(47(9)10)25-28(3)56-43)30(5)38(31(6)41(50)57-35)58-42(51)32-19-14-12-15-20-32/h12-17,19-22,27-31,34-35,37-40,43,48-49,52-53H,11,18,23-26H2,1-10H3/b46-36+/t27-,28-,29-,30+,31-,34+,35+,37-,38+,39-,40-,43+,44?,45-/m1/s1
• InChIKey: HOHCETRRWMRXNL-FXAZKTFTSA-N
• XLogP: 5.00
• TPSA: 186.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.04
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 [(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] benzoate?

The IUPAC name of [(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] benzoate (CID 23351051) is [(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] benzoate.

What is the SMILES notation for [(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] benzoate?

The canonical SMILES for [(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] benzoate is CC[C@@H]1OC(=O)[C@H](C)[C@@H](OC(=O)c2ccccc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C(C)(O)C[C@@H](C)/C(=N\OCCCOc2ccccc2)[C@@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of [(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] benzoate?

The InChIKey is HOHCETRRWMRXNL-FXAZKTFTSA-N. The full InChI is InChI=1S/C45H68N2O12/c1-11-35-45(8,53)39(49)29(4)36(46-55-24-18-23-54-33-21-16-13-17-22-33)27(2)26-44(7,52)40(59-43-37(48)34(47(9)10)25-28(3)56-43)30(5)38(31(6)41(50)57-35)58-42(51)32-19-14-12-15-20-32/h12-17,19-22,27-31,34-35,37-40,43,48-49,52-53H,11,18,23-26H2,1-10H3/b46-36+/t27-,28-,29-,30+,31-,34+,35+,37-,38+,39-,40-,43+,44?,45-/m1/s1.

What are the key properties of [(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] benzoate?

[(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] benzoate has a molecular weight of 829.04 g/mol, XLogP of 5.00, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(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] benzoate is sourced from PubChem (CID 23351051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).