(2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-9-[[4-[(2-chlorophenyl)methoxy]phenyl]methoxyimino]-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one

C53H83ClN2O13 — CID 10463675

IUPAC(2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-9-[[4-[(2-chlorophenyl)methoxy]phenyl]methoxyimino]-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one
SMILESCC[C@H]1CC(=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)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCc2ccc(OCc3ccccc3Cl)cc2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C53H83ClN2O13/c1-15-38-25-42(57)32(4)46(68-43-27-51(8,62-13)48(60)35(7)67-43)34(6)49(69-50-45(58)41(56(11)12)24-31(3)66-50)52(9,63-14)26-30(2)44(33(5)47(59)53(38,10)61)55-65-28-36-20-22-39(23-21-36)64-29-37-18-16-17-19-40(37)54/h16-23,30-35,38,41,43,45-50,58-61H,15,24-29H2,1-14H3/b55-44+/t30-,31-,32+,33+,34+,35+,38+,41+,43+,45-,46-,47-,48+,49-,50+,51-,52-,53-/m1/s1
InChIKeyUQQNUIIHASLVHQ-JUMDURNISA-N
MW991.70 g/mol
LogP7.34
Rot. Bonds14

About (2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-9-[[4-[(2-chlorophenyl)methoxy]phenyl]methoxyimino]-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one

(2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-9-[[4-[(2-chlorophenyl)methoxy]phenyl]methoxyimino]-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one (PubChem CID 10463675) has the molecular formula C53H83ClN2O13 and a molecular weight of 991.70 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-9-[[4-[(2-chlorophenyl)methoxy]phenyl]methoxyimino]-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-9-[[4-[(2-chlorophenyl)methoxy]phenyl]methoxyimino]-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one
PubChem CID10463675
Molecular FormulaC53H83ClN2O13
Molecular Weight991.70 g/mol
Exact Mass990.56
IUPAC Name(2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-9-[[4-[(2-chlorophenyl)methoxy]phenyl]methoxyimino]-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one
SMILESCC[C@H]1CC(=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)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCc2ccc(OCc3ccccc3Cl)cc2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C53H83ClN2O13/c1-15-38-25-42(57)32(4)46(68-43-27-51(8,62-13)48(60)35(7)67-43)34(6)49(69-50-45(58)41(56(11)12)24-31(3)66-50)52(9,63-14)26-30(2)44(33(5)47(59)53(38,10)61)55-65-28-36-20-22-39(23-21-36)64-29-37-18-16-17-19-40(37)54/h16-23,30-35,38,41,43,45-50,58-61H,15,24-29H2,1-14H3/b55-44+/t30-,31-,32+,33+,34+,35+,38+,41+,43+,45-,46-,47-,48+,49-,50+,51-,52-,53-/m1/s1
InChIKeyUQQNUIIHASLVHQ-JUMDURNISA-N
XLogP7.34
TPSA187.43 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.70
LogP ≤ 57.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-9-[[4-[(2-chlorophenyl)methoxy]phenyl]methoxyimino]-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one with MolForge

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Related Compounds

(2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-9-[(4-methoxyphenyl)methoxyimino]-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one
CID 10079377
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-[(2-chlorophenyl)methoxyimino]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 11083462
2-[(E)-[(2S,3R,4R,5S,8R,9S,10S,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-methoxy-2,4,8,10,12,14-hexamethyl-7-oxocyclotetradecylidene]amino]oxyacetonitrile
CID 10056124
[6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-[(2-chlorophenyl)methoxyimino]-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-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] quinoxaline-2-carboxylate
CID 59903629
(2R,3S,4S,5R,6S,8R,9E,10S,11R,12R,13S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(1R,3R,4S,5R)-4-hydroxy-3-methoxy-3,5-dimethylcyclohexyl]oxy-6-methoxy-2,4,6,8,10,12-hexamethyl-9-(2-methylpropoxyimino)cyclotetradecan-1-one
CID 10169655
(2R,3S,4S,5R,6S,8R,9E,10R,11R,12R,13R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(1R,3R,4S,5R)-4-hydroxy-3-methoxy-3,5-dimethylcyclohexyl]oxy-6-methoxy-2,4,6,8,10,12-hexamethyl-9-(2-methylpropoxyimino)cyclotetradecan-1-one
CID 22770685
benzyl [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-10-[(2-chlorophenyl)methoxyimino]-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-6-methyl-4-[methyl(phenylmethoxycarbonyl)amino]oxan-3-yl] carbonate
CID 10441263
N-[(E)-[(2R,3S,4R,5S,7R,9R,10R,11S,12S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-ylidene]amino]-2-phenylacetamide
CID 144781796
(3R,5R,6R,7S,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-phenylmethoxyimino-oxacyclotetradecane-2,4-dione
CID 22871044
(3R,5S,6R,7R,9R,10E,11S,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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-10-phenylsulfanylimino-oxacyclotetradecan-2-one
CID 177465703
methyl 2-[(Z)-[(2R,3S,4R,5S,7R,9R,10R,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-ylidene]amino]oxyacetate
CID 172928486
(2S,3S,5S,6S,7E,8R,10R,11R,12S,13S,14R)-7-(1,3-benzodithiol-2-yloxyimino)-11-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,6,8,10,12,14-hexamethylcyclotetradecan-1-one
CID 11286043

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-9-[[4-[(2-chlorophenyl)methoxy]phenyl]methoxyimino]-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one?
The IUPAC name of (2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-9-[[4-[(2-chlorophenyl)methoxy]phenyl]methoxyimino]-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one (CID 10463675) is (2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-9-[[4-[(2-chlorophenyl)methoxy]phenyl]methoxyimino]-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one.
What is the SMILES notation for (2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-9-[[4-[(2-chlorophenyl)methoxy]phenyl]methoxyimino]-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one?
The canonical SMILES for (2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-9-[[4-[(2-chlorophenyl)methoxy]phenyl]methoxyimino]-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one is CC[C@H]1CC(=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)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCc2ccc(OCc3ccccc3Cl)cc2)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-9-[[4-[(2-chlorophenyl)methoxy]phenyl]methoxyimino]-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one?
The InChIKey is UQQNUIIHASLVHQ-JUMDURNISA-N. The full InChI is InChI=1S/C53H83ClN2O13/c1-15-38-25-42(57)32(4)46(68-43-27-51(8,62-13)48(60)35(7)67-43)34(6)49(69-50-45(58)41(56(11)12)24-31(3)66-50)52(9,63-14)26-30(2)44(33(5)47(59)53(38,10)61)55-65-28-36-20-22-39(23-21-36)64-29-37-18-16-17-19-40(37)54/h16-23,30-35,38,41,43,45-50,58-61H,15,24-29H2,1-14H3/b55-44+/t30-,31-,32+,33+,34+,35+,38+,41+,43+,45-,46-,47-,48+,49-,50+,51-,52-,53-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-9-[[4-[(2-chlorophenyl)methoxy]phenyl]methoxyimino]-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one?
(2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-9-[[4-[(2-chlorophenyl)methoxy]phenyl]methoxyimino]-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one has a molecular weight of 991.70 g/mol, XLogP of 7.34, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-9-[[4-[(2-chlorophenyl)methoxy]phenyl]methoxyimino]-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one is sourced from PubChem (CID 10463675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).