[(4R,5S,6S,7R,9R,10R,11E,13E,15S,16R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-hydroxy-7-(2-hydroxyethyl)-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate

C33H57NO9 — CID 163055495

About [(4R,5S,6S,7R,9R,10R,11E,13E,15S,16R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-hydroxy-7-(2-hydroxyethyl)-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate

[(4R,5S,6S,7R,9R,10R,11E,13E,15S,16R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-hydroxy-7-(2-hydroxyethyl)-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate (PubChem CID 163055495) has the molecular formula C33H57NO9 and a molecular weight of 611.82 g/mol. Its IUPAC name is [(4R,5S,6S,7R,9R,10R,11E,13E,15S,16R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-hydroxy-7-(2-hydroxyethyl)-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate.

Molecular Properties

• Compound Name: [(4R,5S,6S,7R,9R,10R,11E,13E,15S,16R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-hydroxy-7-(2-hydroxyethyl)-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate
• PubChem CID: 163055495
• Molecular Formula: C33H57NO9
• Molecular Weight: 611.82 g/mol
• Exact Mass: 611.40
• IUPAC Name: [(4R,5S,6S,7R,9R,10R,11E,13E,15S,16R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-hydroxy-7-(2-hydroxyethyl)-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate
• SMILES: CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@@H](CCO)C[C@@H](C)[C@@H](O)/C=C/C(C)=C/[C@@H]1C
• InChI: InChI=1S/C33H57NO9/c1-10-28-21(4)15-19(2)11-12-27(37)20(3)16-25(13-14-35)32(23(6)29(41-24(7)36)18-30(38)42-28)43-33-31(39)26(34(8)9)17-22(5)40-33/h11-12,15,20-23,25-29,31-33,35,37,39H,10,13-14,16-18H2,1-9H3/b12-11+,19-15+/t20-,21+,22?,23+,25+,26?,27+,28-,29-,31?,32-,33?/m1/s1
• InChIKey: WEBFNVXFLAGVQW-RAGZOADCSA-N
• XLogP: 3.62
• TPSA: 134.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.82
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(4R,5S,6S,7R,9R,10R,11E,13E,15S,16R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-hydroxy-7-(2-hydroxyethyl)-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate?

The IUPAC name of [(4R,5S,6S,7R,9R,10R,11E,13E,15S,16R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-hydroxy-7-(2-hydroxyethyl)-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate (CID 163055495) is [(4R,5S,6S,7R,9R,10R,11E,13E,15S,16R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-hydroxy-7-(2-hydroxyethyl)-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate.

What is the SMILES notation for [(4R,5S,6S,7R,9R,10R,11E,13E,15S,16R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-hydroxy-7-(2-hydroxyethyl)-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate?

The canonical SMILES for [(4R,5S,6S,7R,9R,10R,11E,13E,15S,16R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-hydroxy-7-(2-hydroxyethyl)-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate is CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@@H](CCO)C[C@@H](C)[C@@H](O)/C=C/C(C)=C/[C@@H]1C.

What is the InChIKey of [(4R,5S,6S,7R,9R,10R,11E,13E,15S,16R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-hydroxy-7-(2-hydroxyethyl)-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate?

The InChIKey is WEBFNVXFLAGVQW-RAGZOADCSA-N. The full InChI is InChI=1S/C33H57NO9/c1-10-28-21(4)15-19(2)11-12-27(37)20(3)16-25(13-14-35)32(23(6)29(41-24(7)36)18-30(38)42-28)43-33-31(39)26(34(8)9)17-22(5)40-33/h11-12,15,20-23,25-29,31-33,35,37,39H,10,13-14,16-18H2,1-9H3/b12-11+,19-15+/t20-,21+,22?,23+,25+,26?,27+,28-,29-,31?,32-,33?/m1/s1.

What are the key properties of [(4R,5S,6S,7R,9R,10R,11E,13E,15S,16R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-hydroxy-7-(2-hydroxyethyl)-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate?

[(4R,5S,6S,7R,9R,10R,11E,13E,15S,16R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-hydroxy-7-(2-hydroxyethyl)-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate has a molecular weight of 611.82 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5S,6S,7R,9R,10R,11E,13E,15S,16R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-hydroxy-7-(2-hydroxyethyl)-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate is sourced from PubChem (CID 163055495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).