benzyl-[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-phenylmethoxyimino-oxacyclotetradec-6-yl]oxy]-6-methyl-3-phenylmethoxyoxan-4-yl]-dimethylazanium bromide

C59H89BrN2O13 — CID 11115819

About benzyl-[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-phenylmethoxyimino-oxacyclotetradec-6-yl]oxy]-6-methyl-3-phenylmethoxyoxan-4-yl]-dimethylazanium bromide

benzyl-[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-phenylmethoxyimino-oxacyclotetradec-6-yl]oxy]-6-methyl-3-phenylmethoxyoxan-4-yl]-dimethylazanium bromide (PubChem CID 11115819) has the molecular formula C59H89BrN2O13 and a molecular weight of 1114.27 g/mol. Its IUPAC name is benzyl-[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-phenylmethoxyimino-oxacyclotetradec-6-yl]oxy]-6-methyl-3-phenylmethoxyoxan-4-yl]-dimethylazanium bromide.

Molecular Properties

• Compound Name: benzyl-[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-phenylmethoxyimino-oxacyclotetradec-6-yl]oxy]-6-methyl-3-phenylmethoxyoxan-4-yl]-dimethylazanium bromide
• PubChem CID: 11115819
• Molecular Formula: C59H89BrN2O13
• Molecular Weight: 1114.27 g/mol
• Exact Mass: 1112.55
• IUPAC Name: benzyl-[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-phenylmethoxyimino-oxacyclotetradec-6-yl]oxy]-6-methyl-3-phenylmethoxyoxan-4-yl]-dimethylazanium bromide
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([N+](C)(C)Cc3ccccc3)[C@H]2OCc2ccccc2)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O.[Br-]
• InChI: InChI=1S/C59H89N2O13.BrH/c1-15-47-59(10,65)52(62)39(4)49(60-69-36-45-29-23-18-24-30-45)37(2)32-58(9,67-14)54(40(5)50(41(6)55(64)72-47)73-48-33-57(8,66-13)53(63)42(7)71-48)74-56-51(68-35-44-27-21-17-22-28-44)46(31-38(3)70-56)61(11,12)34-43-25-19-16-20-26-43;/h16-30,37-42,46-48,50-54,56,62-63,65H,15,31-36H2,1-14H3;1H/q+1;/p-1/b60-49-;/t37-,38-,39+,40+,41-,42+,46+,47-,48+,50+,51-,52-,53+,54-,56+,57-,58-,59-;/m1./s1
• InChIKey: FOWMNIHLXSXBIP-BXPQXJAMSA-M
• XLogP: 5.39
• TPSA: 173.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.27
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-phenylmethoxyimino-oxacyclotetradec-6-yl]oxy]-6-methyl-3-phenylmethoxyoxan-4-yl]-dimethylazanium bromide?

The IUPAC name of benzyl-[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-phenylmethoxyimino-oxacyclotetradec-6-yl]oxy]-6-methyl-3-phenylmethoxyoxan-4-yl]-dimethylazanium bromide (CID 11115819) is benzyl-[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-phenylmethoxyimino-oxacyclotetradec-6-yl]oxy]-6-methyl-3-phenylmethoxyoxan-4-yl]-dimethylazanium bromide.

What is the SMILES notation for benzyl-[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-phenylmethoxyimino-oxacyclotetradec-6-yl]oxy]-6-methyl-3-phenylmethoxyoxan-4-yl]-dimethylazanium bromide?

The canonical SMILES for benzyl-[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-phenylmethoxyimino-oxacyclotetradec-6-yl]oxy]-6-methyl-3-phenylmethoxyoxan-4-yl]-dimethylazanium bromide is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([N+](C)(C)Cc3ccccc3)[C@H]2OCc2ccccc2)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O.[Br-].

What is the InChIKey of benzyl-[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-phenylmethoxyimino-oxacyclotetradec-6-yl]oxy]-6-methyl-3-phenylmethoxyoxan-4-yl]-dimethylazanium bromide?

The InChIKey is FOWMNIHLXSXBIP-BXPQXJAMSA-M. The full InChI is InChI=1S/C59H89N2O13.BrH/c1-15-47-59(10,65)52(62)39(4)49(60-69-36-45-29-23-18-24-30-45)37(2)32-58(9,67-14)54(40(5)50(41(6)55(64)72-47)73-48-33-57(8,66-13)53(63)42(7)71-48)74-56-51(68-35-44-27-21-17-22-28-44)46(31-38(3)70-56)61(11,12)34-43-25-19-16-20-26-43;/h16-30,37-42,46-48,50-54,56,62-63,65H,15,31-36H2,1-14H3;1H/q+1;/p-1/b60-49-;/t37-,38-,39+,40+,41-,42+,46+,47-,48+,50+,51-,52-,53+,54-,56+,57-,58-,59-;/m1./s1.

What are the key properties of benzyl-[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-phenylmethoxyimino-oxacyclotetradec-6-yl]oxy]-6-methyl-3-phenylmethoxyoxan-4-yl]-dimethylazanium bromide?

benzyl-[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-phenylmethoxyimino-oxacyclotetradec-6-yl]oxy]-6-methyl-3-phenylmethoxyoxan-4-yl]-dimethylazanium bromide has a molecular weight of 1114.27 g/mol, XLogP of 5.39, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-phenylmethoxyimino-oxacyclotetradec-6-yl]oxy]-6-methyl-3-phenylmethoxyoxan-4-yl]-dimethylazanium bromide is sourced from PubChem (CID 11115819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).