acetyl acetate;[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14-heptamethyl-4-oxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate;(1R,2R,5R,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-4-one

C88H162N6O28 — CID 158292969

About acetyl acetate;[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14-heptamethyl-4-oxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate;(1R,2R,5R,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-4-one

acetyl acetate;[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14-heptamethyl-4-oxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate;(1R,2R,5R,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-4-one (PubChem CID 158292969) has the molecular formula C88H162N6O28 and a molecular weight of 1752.28 g/mol. Its IUPAC name is acetyl acetate;[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14-heptamethyl-4-oxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate;(1R,2R,5R,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-4-one.

Molecular Properties

• Compound Name: acetyl acetate;[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14-heptamethyl-4-oxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate;(1R,2R,5R,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-4-one
• PubChem CID: 158292969
• Molecular Formula: C88H162N6O28
• Molecular Weight: 1752.28 g/mol
• Exact Mass: 1751.14
• IUPAC Name: acetyl acetate;[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14-heptamethyl-4-oxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate;(1R,2R,5R,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-4-one
• SMILES: CC(=O)OC(C)=O.CC[C@H]1OC(=O)[C@H](C)C(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)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(N(C)C)O[C@@]21C.CC[C@H]1OC(=O)[C@H](C)C(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]2OC(C)=O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(N(C)C)O[C@@]21C
• InChI: InChI=1S/C43H79N3O13.C41H77N3O12.C4H6O3/c1-18-31-43(11)37(58-40(59-43)45(14)15)27(6)46(16)22-23(2)20-41(9,50)36(57-39-34(54-29(8)47)30(44(12)13)19-24(3)52-39)25(4)33(26(5)38(49)55-31)56-32-21-42(10,51-17)35(48)28(7)53-32;1-17-29-41(10)35(55-38(56-41)43(13)14)26(6)44(15)21-22(2)19-39(8,48)34(54-37-31(45)28(42(11)12)18-23(3)50-37)24(4)32(25(5)36(47)52-29)53-30-20-40(9,49-16)33(46)27(7)51-30;1-3(5)7-4(2)6/h23-28,30-37,39-40,48,50H,18-22H2,1-17H3;22-35,37-38,45-46,48H,17-21H2,1-16H3;1-2H3/t23-,24-,25+,26-,27-,28+,30+,31-,32+,33?,34-,35+,36-,37-,39+,40?,41-,42-,43-;22-,23-,24+,25-,26-,27+,28+,29-,30+,31-,32?,33+,34-,35-,37+,38?,39-,40-,41-;/m11./s1
• InChIKey: GLOQPHUCUKHLIZ-WMOUQAAVSA-N
• XLogP: 6.28
• TPSA: 372.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 17
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1752.28
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14-heptamethyl-4-oxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate;(1R,2R,5R,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-4-one?

The IUPAC name of acetyl acetate;[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14-heptamethyl-4-oxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate;(1R,2R,5R,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-4-one (CID 158292969) is acetyl acetate;[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14-heptamethyl-4-oxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate;(1R,2R,5R,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-4-one.

What is the SMILES notation for acetyl acetate;[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14-heptamethyl-4-oxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate;(1R,2R,5R,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-4-one?

The canonical SMILES for acetyl acetate;[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14-heptamethyl-4-oxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate;(1R,2R,5R,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-4-one is CC(=O)OC(C)=O.CC[C@H]1OC(=O)[C@H](C)C(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)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(N(C)C)O[C@@]21C.CC[C@H]1OC(=O)[C@H](C)C(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]2OC(C)=O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(N(C)C)O[C@@]21C.

What is the InChIKey of acetyl acetate;[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14-heptamethyl-4-oxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate;(1R,2R,5R,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-4-one?

The InChIKey is GLOQPHUCUKHLIZ-WMOUQAAVSA-N. The full InChI is InChI=1S/C43H79N3O13.C41H77N3O12.C4H6O3/c1-18-31-43(11)37(58-40(59-43)45(14)15)27(6)46(16)22-23(2)20-41(9,50)36(57-39-34(54-29(8)47)30(44(12)13)19-24(3)52-39)25(4)33(26(5)38(49)55-31)56-32-21-42(10,51-17)35(48)28(7)53-32;1-17-29-41(10)35(55-38(56-41)43(13)14)26(6)44(15)21-22(2)19-39(8,48)34(54-37-31(45)28(42(11)12)18-23(3)50-37)24(4)32(25(5)36(47)52-29)53-30-20-40(9,49-16)33(46)27(7)51-30;1-3(5)7-4(2)6/h23-28,30-37,39-40,48,50H,18-22H2,1-17H3;22-35,37-38,45-46,48H,17-21H2,1-16H3;1-2H3/t23-,24-,25+,26-,27-,28+,30+,31-,32+,33?,34-,35+,36-,37-,39+,40?,41-,42-,43-;22-,23-,24+,25-,26-,27+,28+,29-,30+,31-,32?,33+,34-,35-,37+,38?,39-,40-,41-;/m11./s1.

What are the key properties of acetyl acetate;[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14-heptamethyl-4-oxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate;(1R,2R,5R,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-4-one?

acetyl acetate;[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14-heptamethyl-4-oxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate;(1R,2R,5R,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-4-one has a molecular weight of 1752.28 g/mol, XLogP of 6.28, 17 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl acetate;[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14-heptamethyl-4-oxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate;(1R,2R,5R,7S,8R,9R,11R,14R,15R)-17-(dimethylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-4-one is sourced from PubChem (CID 158292969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).