[(2R,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-6-methyl-5-[(E)-3-quinolin-3-ylprop-1-enoxy]oxan-3-yl] acetate

C53H76N2O15 — CID 11355116

About [(2R,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-6-methyl-5-[(E)-3-quinolin-3-ylprop-1-enoxy]oxan-3-yl] acetate

[(2R,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-6-methyl-5-[(E)-3-quinolin-3-ylprop-1-enoxy]oxan-3-yl] acetate (PubChem CID 11355116) has the molecular formula C53H76N2O15 and a molecular weight of 981.19 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-6-methyl-5-[(E)-3-quinolin-3-ylprop-1-enoxy]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-6-methyl-5-[(E)-3-quinolin-3-ylprop-1-enoxy]oxan-3-yl] acetate
• PubChem CID: 11355116
• Molecular Formula: C53H76N2O15
• Molecular Weight: 981.19 g/mol
• Exact Mass: 980.52
• IUPAC Name: [(2R,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-6-methyl-5-[(E)-3-quinolin-3-ylprop-1-enoxy]oxan-3-yl] acetate
• SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O/C=C/Cc3cnc4ccccc4c3)[C@H](N(C)C)[C@H]2OC(C)=O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
• InChI: InChI=1S/C53H76N2O15/c1-12-43-39(29-65-52-51(63-11)50(62-10)46(61)33(5)66-52)24-30(2)19-20-41(58)31(3)25-38(21-22-56)47(32(4)42(59)27-44(60)69-43)70-53-49(68-35(7)57)45(55(8)9)48(34(6)67-53)64-23-15-16-36-26-37-17-13-14-18-40(37)54-28-36/h13-15,17-20,22-24,26,28,31-34,38-39,42-43,45-53,59,61H,12,16,21,25,27,29H2,1-11H3/b20-19+,23-15+,30-24+/t31-,32+,33-,34-,38+,39-,42-,43-,45+,46-,47-,48-,49-,50-,51-,52-,53+/m1/s1
• InChIKey: QRWFFZQWLSQWRV-VYXYYCTLSA-N
• XLogP: 5.46
• TPSA: 207.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.19
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-6-methyl-5-[(E)-3-quinolin-3-ylprop-1-enoxy]oxan-3-yl] acetate?

The IUPAC name of [(2R,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-6-methyl-5-[(E)-3-quinolin-3-ylprop-1-enoxy]oxan-3-yl] acetate (CID 11355116) is [(2R,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-6-methyl-5-[(E)-3-quinolin-3-ylprop-1-enoxy]oxan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-6-methyl-5-[(E)-3-quinolin-3-ylprop-1-enoxy]oxan-3-yl] acetate?

The canonical SMILES for [(2R,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-6-methyl-5-[(E)-3-quinolin-3-ylprop-1-enoxy]oxan-3-yl] acetate is CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O/C=C/Cc3cnc4ccccc4c3)[C@H](N(C)C)[C@H]2OC(C)=O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC.

What is the InChIKey of [(2R,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-6-methyl-5-[(E)-3-quinolin-3-ylprop-1-enoxy]oxan-3-yl] acetate?

The InChIKey is QRWFFZQWLSQWRV-VYXYYCTLSA-N. The full InChI is InChI=1S/C53H76N2O15/c1-12-43-39(29-65-52-51(63-11)50(62-10)46(61)33(5)66-52)24-30(2)19-20-41(58)31(3)25-38(21-22-56)47(32(4)42(59)27-44(60)69-43)70-53-49(68-35(7)57)45(55(8)9)48(34(6)67-53)64-23-15-16-36-26-37-17-13-14-18-40(37)54-28-36/h13-15,17-20,22-24,26,28,31-34,38-39,42-43,45-53,59,61H,12,16,21,25,27,29H2,1-11H3/b20-19+,23-15+,30-24+/t31-,32+,33-,34-,38+,39-,42-,43-,45+,46-,47-,48-,49-,50-,51-,52-,53+/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-6-methyl-5-[(E)-3-quinolin-3-ylprop-1-enoxy]oxan-3-yl] acetate?

[(2R,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-6-methyl-5-[(E)-3-quinolin-3-ylprop-1-enoxy]oxan-3-yl] acetate has a molecular weight of 981.19 g/mol, XLogP of 5.46, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-6-methyl-5-[(E)-3-quinolin-3-ylprop-1-enoxy]oxan-3-yl] acetate is sourced from PubChem (CID 11355116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).