[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-acetyloxyimino-4-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[4-[tert-butyl(dimethyl)silyl]oxybut-2-enoxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate

C53H94N2O17Si — CID 90966038

IUPAC[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-acetyloxyimino-4-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[4-[tert-butyl(dimethyl)silyl]oxybut-2-enoxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(C)=O)[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(C)=O)[C@](C)(OCC=CCO[Si](C)(C)C(C)(C)C)C[C@@H](C)C(=NOC(C)=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C53H94N2O17Si/c1-22-40-53(16,61)45(59)32(4)42(54-72-38(10)58)30(2)28-52(15,63-25-23-24-26-64-73(20,21)50(11,12)13)46(71-49-44(67-36(8)56)39(55(17)18)27-31(3)65-49)33(5)43(34(6)48(60)69-40)70-41-29-51(14,62-19)47(35(7)66-41)68-37(9)57/h23-24,30-35,39-41,43-47,49,59,61H,22,25-29H2,1-21H3/t30-,31-,32+,33+,34-,35+,39+,40-,41?,43+,44-,45-,46-,47+,49+,51-,52-,53-/m1/s1
InChIKeyCBKYSWYLNZLMEQ-SKSBQOJESA-N
MW1059.42 g/mol
LogP6.88
Rot. Bonds16

About [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-acetyloxyimino-4-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[4-[tert-butyl(dimethyl)silyl]oxybut-2-enoxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate

[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-acetyloxyimino-4-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[4-[tert-butyl(dimethyl)silyl]oxybut-2-enoxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (PubChem CID 90966038) has the molecular formula C53H94N2O17Si and a molecular weight of 1059.42 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-acetyloxyimino-4-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[4-[tert-butyl(dimethyl)silyl]oxybut-2-enoxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-acetyloxyimino-4-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[4-[tert-butyl(dimethyl)silyl]oxybut-2-enoxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
PubChem CID90966038
Molecular FormulaC53H94N2O17Si
Molecular Weight1059.42 g/mol
Exact Mass1058.63
IUPAC Name[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-acetyloxyimino-4-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[4-[tert-butyl(dimethyl)silyl]oxybut-2-enoxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(C)=O)[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(C)=O)[C@](C)(OCC=CCO[Si](C)(C)C(C)(C)C)C[C@@H](C)C(=NOC(C)=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C53H94N2O17Si/c1-22-40-53(16,61)45(59)32(4)42(54-72-38(10)58)30(2)28-52(15,63-25-23-24-26-64-73(20,21)50(11,12)13)46(71-49-44(67-36(8)56)39(55(17)18)27-31(3)65-49)33(5)43(34(6)48(60)69-40)70-41-29-51(14,62-19)47(35(7)66-41)68-37(9)57/h23-24,30-35,39-41,43-47,49,59,61H,22,25-29H2,1-21H3/t30-,31-,32+,33+,34-,35+,39+,40-,41?,43+,44-,45-,46-,47+,49+,51-,52-,53-/m1/s1
InChIKeyCBKYSWYLNZLMEQ-SKSBQOJESA-N
XLogP6.88
TPSA225.87 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.42
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-acetyloxyimino-4-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[4-[tert-butyl(dimethyl)silyl]oxybut-2-enoxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate with MolForge

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Related Compounds

[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-ethoxyimino-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate
CID 91304160
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 44542862
(3S,5R,6S,7S,9S,10E,11R,12S,13R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2S,4S,5R,6R)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 133109016
[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11S,12S,13R,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-12-prop-2-enoxy-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 23281371
(3R,5S,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 91369204
(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 125121368
[(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
[(2S,3R,4S,6R)-2-[[(2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-ethyl-3,4-dihydroxy-2,4,8,10,12,19-hexamethyl-15-methylidene-7-oxo-6,13,17-trioxa-18-azabicyclo[10.6.2]icos-1(18)-en-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 90791933
[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-10-(3-cyclohexylpropoxyimino)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-(methylaminocarbamoyloxy)oxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
CID 23351086
[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 11657897
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,5,8,10,12,14-hexamethyl-6,15-dioxo-1-oxa-7-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] acetate
CID 11320339
[6-[[(14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-3,5,7,7,9,11,13-heptamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
CID 59970396

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-acetyloxyimino-4-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[4-[tert-butyl(dimethyl)silyl]oxybut-2-enoxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-acetyloxyimino-4-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[4-[tert-butyl(dimethyl)silyl]oxybut-2-enoxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (CID 90966038) is [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-acetyloxyimino-4-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[4-[tert-butyl(dimethyl)silyl]oxybut-2-enoxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-acetyloxyimino-4-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[4-[tert-butyl(dimethyl)silyl]oxybut-2-enoxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-acetyloxyimino-4-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[4-[tert-butyl(dimethyl)silyl]oxybut-2-enoxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(C)=O)[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(C)=O)[C@](C)(OCC=CCO[Si](C)(C)C(C)(C)C)C[C@@H](C)C(=NOC(C)=O)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-acetyloxyimino-4-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[4-[tert-butyl(dimethyl)silyl]oxybut-2-enoxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?
The InChIKey is CBKYSWYLNZLMEQ-SKSBQOJESA-N. The full InChI is InChI=1S/C53H94N2O17Si/c1-22-40-53(16,61)45(59)32(4)42(54-72-38(10)58)30(2)28-52(15,63-25-23-24-26-64-73(20,21)50(11,12)13)46(71-49-44(67-36(8)56)39(55(17)18)27-31(3)65-49)33(5)43(34(6)48(60)69-40)70-41-29-51(14,62-19)47(35(7)66-41)68-37(9)57/h23-24,30-35,39-41,43-47,49,59,61H,22,25-29H2,1-21H3/t30-,31-,32+,33+,34-,35+,39+,40-,41?,43+,44-,45-,46-,47+,49+,51-,52-,53-/m1/s1.
What are the key properties of [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-acetyloxyimino-4-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[4-[tert-butyl(dimethyl)silyl]oxybut-2-enoxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?
[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-acetyloxyimino-4-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[4-[tert-butyl(dimethyl)silyl]oxybut-2-enoxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate has a molecular weight of 1059.42 g/mol, XLogP of 6.88, 16 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-acetyloxyimino-4-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[4-[tert-butyl(dimethyl)silyl]oxybut-2-enoxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 90966038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).