9-[4-(dimethylamino)-6-methyl-3-phenoxyoxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(4-methoxy-4,6-dimethyl-5-phenoxyoxan-2-yl)oxy-2,6,8,10,12,15,15,17-octamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one

C52H81NO13 — CID 3264284

IUPAC9-[4-(dimethylamino)-6-methyl-3-phenoxyoxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(4-methoxy-4,6-dimethyl-5-phenoxyoxan-2-yl)oxy-2,6,8,10,12,15,15,17-octamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one
SMILESCCC1OC(=O)C(C)C(OC2CC(C)(OC)C(Oc3ccccc3)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2Oc2ccccc2)C(C)(O)CC(C)C2OC(C)(C)OC(C2C)C1(C)O
InChIInChI=1S/C52H81NO13/c1-16-39-52(12,56)45-32(4)41(65-49(8,9)66-45)30(2)28-50(10,55)44(64-48-43(60-36-23-19-17-20-24-36)38(53(13)14)27-31(3)58-48)33(5)42(34(6)47(54)62-39)63-40-29-51(11,57-15)46(35(7)59-40)61-37-25-21-18-22-26-37/h17-26,30-35,38-46,48,55-56H,16,27-29H2,1-15H3
InChIKeyGXGSQDKYLMTUKP-UHFFFAOYSA-N
MW928.21 g/mol
LogP7.55
Rot. Bonds11

About 9-[4-(dimethylamino)-6-methyl-3-phenoxyoxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(4-methoxy-4,6-dimethyl-5-phenoxyoxan-2-yl)oxy-2,6,8,10,12,15,15,17-octamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one

9-[4-(dimethylamino)-6-methyl-3-phenoxyoxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(4-methoxy-4,6-dimethyl-5-phenoxyoxan-2-yl)oxy-2,6,8,10,12,15,15,17-octamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one (PubChem CID 3264284) has the molecular formula C52H81NO13 and a molecular weight of 928.21 g/mol. Its IUPAC name is 9-[4-(dimethylamino)-6-methyl-3-phenoxyoxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(4-methoxy-4,6-dimethyl-5-phenoxyoxan-2-yl)oxy-2,6,8,10,12,15,15,17-octamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one.

Molecular Properties

Compound Name9-[4-(dimethylamino)-6-methyl-3-phenoxyoxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(4-methoxy-4,6-dimethyl-5-phenoxyoxan-2-yl)oxy-2,6,8,10,12,15,15,17-octamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one
PubChem CID3264284
Molecular FormulaC52H81NO13
Molecular Weight928.21 g/mol
Exact Mass927.57
IUPAC Name9-[4-(dimethylamino)-6-methyl-3-phenoxyoxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(4-methoxy-4,6-dimethyl-5-phenoxyoxan-2-yl)oxy-2,6,8,10,12,15,15,17-octamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one
SMILESCCC1OC(=O)C(C)C(OC2CC(C)(OC)C(Oc3ccccc3)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2Oc2ccccc2)C(C)(O)CC(C)C2OC(C)(C)OC(C2C)C1(C)O
InChIInChI=1S/C52H81NO13/c1-16-39-52(12,56)45-32(4)41(65-49(8,9)66-45)30(2)28-50(10,55)44(64-48-43(60-36-23-19-17-20-24-36)38(53(13)14)27-31(3)58-48)33(5)42(34(6)47(54)62-39)63-40-29-51(11,57-15)46(35(7)59-40)61-37-25-21-18-22-26-37/h17-26,30-35,38-46,48,55-56H,16,27-29H2,1-15H3
InChIKeyGXGSQDKYLMTUKP-UHFFFAOYSA-N
XLogP7.55
TPSA153.07 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.21
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 9-[4-(dimethylamino)-6-methyl-3-phenoxyoxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(4-methoxy-4,6-dimethyl-5-phenoxyoxan-2-yl)oxy-2,6,8,10,12,15,15,17-octamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one with MolForge

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Related Compounds

(3R,4S,5S,6R,9S,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-3,5,7,9,11,13-hexamethyl-10-nitroso-oxacyclotetradecan-2-one
CID 90869256
[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10R,11S,12R,13R,14R)-10-[benzoyl(methyl)amino]-14-ethyl-12-formyloxy-4-[(4R,5S,6S)-5-formyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 59657396
benzyl [(2S,3R,6S)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxycarbonyloxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl]oxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] carbonate
CID 10033791
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,12R,13S,17R)-3-ethyl-2,7,10-trihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-9-yl]oxy]-6-methyloxan-3-yl] methyl carbonate
CID 20704578
[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-10,12-dihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-13-methylidene-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-2-[[(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-7-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3-ethyl-10-methoxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
CID 159722068
(3R,4S,5S,6R,7S,9R,10R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,10,12,13-tetrahydroxy-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 159019791
(3R,5S,6R,7R,9R,10S,11S,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,10,12,13-tetrahydroxy-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 177443663
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 59982871
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-(2-methoxyphenoxy)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 166520000
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-3-but-1-en-2-yloxy-4-(dimethylamino)-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-oxacyclotetradecane-2,10-dione
CID 155859142
(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-(dimethylamino)-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 14734479
[4-(dimethylamino)-2-[[14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] furan-2-carboxylate
CID 3034227

Frequently Asked Questions

What is the IUPAC name of 9-[4-(dimethylamino)-6-methyl-3-phenoxyoxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(4-methoxy-4,6-dimethyl-5-phenoxyoxan-2-yl)oxy-2,6,8,10,12,15,15,17-octamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one?
The IUPAC name of 9-[4-(dimethylamino)-6-methyl-3-phenoxyoxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(4-methoxy-4,6-dimethyl-5-phenoxyoxan-2-yl)oxy-2,6,8,10,12,15,15,17-octamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one (CID 3264284) is 9-[4-(dimethylamino)-6-methyl-3-phenoxyoxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(4-methoxy-4,6-dimethyl-5-phenoxyoxan-2-yl)oxy-2,6,8,10,12,15,15,17-octamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one.
What is the SMILES notation for 9-[4-(dimethylamino)-6-methyl-3-phenoxyoxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(4-methoxy-4,6-dimethyl-5-phenoxyoxan-2-yl)oxy-2,6,8,10,12,15,15,17-octamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one?
The canonical SMILES for 9-[4-(dimethylamino)-6-methyl-3-phenoxyoxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(4-methoxy-4,6-dimethyl-5-phenoxyoxan-2-yl)oxy-2,6,8,10,12,15,15,17-octamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one is CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(Oc3ccccc3)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2Oc2ccccc2)C(C)(O)CC(C)C2OC(C)(C)OC(C2C)C1(C)O.
What is the InChIKey of 9-[4-(dimethylamino)-6-methyl-3-phenoxyoxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(4-methoxy-4,6-dimethyl-5-phenoxyoxan-2-yl)oxy-2,6,8,10,12,15,15,17-octamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one?
The InChIKey is GXGSQDKYLMTUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H81NO13/c1-16-39-52(12,56)45-32(4)41(65-49(8,9)66-45)30(2)28-50(10,55)44(64-48-43(60-36-23-19-17-20-24-36)38(53(13)14)27-31(3)58-48)33(5)42(34(6)47(54)62-39)63-40-29-51(11,57-15)46(35(7)59-40)61-37-25-21-18-22-26-37/h17-26,30-35,38-46,48,55-56H,16,27-29H2,1-15H3.
What are the key properties of 9-[4-(dimethylamino)-6-methyl-3-phenoxyoxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(4-methoxy-4,6-dimethyl-5-phenoxyoxan-2-yl)oxy-2,6,8,10,12,15,15,17-octamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one?
9-[4-(dimethylamino)-6-methyl-3-phenoxyoxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(4-methoxy-4,6-dimethyl-5-phenoxyoxan-2-yl)oxy-2,6,8,10,12,15,15,17-octamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one has a molecular weight of 928.21 g/mol, XLogP of 7.55, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(dimethylamino)-6-methyl-3-phenoxyoxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(4-methoxy-4,6-dimethyl-5-phenoxyoxan-2-yl)oxy-2,6,8,10,12,15,15,17-octamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one is sourced from PubChem (CID 3264284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).