[(4R,5S,6S,7R,9R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(Z)-3-quinolin-3-ylprop-1-enoxy]oxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate

C42H56N2O11 — CID 10462855

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

[(4R,5S,6S,7R,9R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(Z)-3-quinolin-3-ylprop-1-enoxy]oxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate (PubChem CID 10462855) has the molecular formula C42H56N2O11 and a molecular weight of 764.91 g/mol. Its IUPAC name is [(4R,5S,6S,7R,9R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(Z)-3-quinolin-3-ylprop-1-enoxy]oxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate.

Molecular Properties

• Compound Name: [(4R,5S,6S,7R,9R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(Z)-3-quinolin-3-ylprop-1-enoxy]oxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate
• PubChem CID: 10462855
• Molecular Formula: C42H56N2O11
• Molecular Weight: 764.91 g/mol
• Exact Mass: 764.39
• IUPAC Name: [(4R,5S,6S,7R,9R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(Z)-3-quinolin-3-ylprop-1-enoxy]oxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate
• SMILES: CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O/C=C\Cc3cnc4ccccc4c3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
• InChI: InChI=1S/C42H56N2O11/c1-26-22-32(19-20-45)40(41(50-7)35(54-29(4)46)24-36(48)52-27(2)14-9-8-10-18-34(26)47)55-42-38(49)37(44(5)6)39(28(3)53-42)51-21-13-15-30-23-31-16-11-12-17-33(31)43-25-30/h8-13,16-18,20-21,23,25-28,32,35,37-42,49H,14-15,19,22,24H2,1-7H3/b9-8+,18-10+,21-13-/t26-,27-,28-,32+,35-,37-,38-,39-,40+,41+,42+/m1/s1
• InChIKey: HITIQKLJKJXPOA-IMRMGTIBSA-N
• XLogP: 4.68
• TPSA: 160.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.91
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 [(4R,5S,6S,7R,9R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(Z)-3-quinolin-3-ylprop-1-enoxy]oxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate?

The IUPAC name of [(4R,5S,6S,7R,9R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(Z)-3-quinolin-3-ylprop-1-enoxy]oxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate (CID 10462855) is [(4R,5S,6S,7R,9R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(Z)-3-quinolin-3-ylprop-1-enoxy]oxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate.

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

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

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

The InChIKey is HITIQKLJKJXPOA-IMRMGTIBSA-N. The full InChI is InChI=1S/C42H56N2O11/c1-26-22-32(19-20-45)40(41(50-7)35(54-29(4)46)24-36(48)52-27(2)14-9-8-10-18-34(26)47)55-42-38(49)37(44(5)6)39(28(3)53-42)51-21-13-15-30-23-31-16-11-12-17-33(31)43-25-30/h8-13,16-18,20-21,23,25-28,32,35,37-42,49H,14-15,19,22,24H2,1-7H3/b9-8+,18-10+,21-13-/t26-,27-,28-,32+,35-,37-,38-,39-,40+,41+,42+/m1/s1.

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

[(4R,5S,6S,7R,9R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(Z)-3-quinolin-3-ylprop-1-enoxy]oxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate has a molecular weight of 764.91 g/mol, XLogP of 4.68, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5S,6S,7R,9R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(Z)-3-quinolin-3-ylprop-1-enoxy]oxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate is sourced from PubChem (CID 10462855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).