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

C36H55NO11 — CID 59912145

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

[5-acetyloxy-4-(dimethylamino)-6-[[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-16-ethyl-15-(ethynoxymethyl)-4-hydroxy-5,7,9,13-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl] acetate (PubChem CID 59912145) has the molecular formula C36H55NO11 and a molecular weight of 677.83 g/mol. Its IUPAC name is [5-acetyloxy-4-(dimethylamino)-6-[[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-16-ethyl-15-(ethynoxymethyl)-4-hydroxy-5,7,9,13-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [5-acetyloxy-4-(dimethylamino)-6-[[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-16-ethyl-15-(ethynoxymethyl)-4-hydroxy-5,7,9,13-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl] acetate
• PubChem CID: 59912145
• Molecular Formula: C36H55NO11
• Molecular Weight: 677.83 g/mol
• Exact Mass: 677.38
• IUPAC Name: [5-acetyloxy-4-(dimethylamino)-6-[[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-16-ethyl-15-(ethynoxymethyl)-4-hydroxy-5,7,9,13-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl] acetate
• SMILES: C#COC[C@H]1/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](C)[C@H](OC2OC(C)C(OC(C)=O)C(N(C)C)C2OC(C)=O)[C@@H](C)[C@H](O)CC(=O)O[C@@H]1CC
• InChI: InChI=1S/C36H55NO11/c1-12-30-27(19-43-13-2)16-20(3)14-15-28(40)21(4)17-22(5)33(23(6)29(41)18-31(42)47-30)48-36-35(46-26(9)39)32(37(10)11)34(24(7)44-36)45-25(8)38/h2,14-16,21-24,27,29-30,32-36,41H,12,17-19H2,1,3-11H3/b15-14+,20-16+/t21-,22+,23+,24?,27-,29-,30-,32?,33+,34?,35?,36?/m1/s1
• InChIKey: ZBUYKOKURKTYBF-NRVINLABSA-N
• XLogP: 3.59
• TPSA: 147.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.83
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [5-acetyloxy-4-(dimethylamino)-6-[[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-16-ethyl-15-(ethynoxymethyl)-4-hydroxy-5,7,9,13-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl] acetate (CID 59912145) is [5-acetyloxy-4-(dimethylamino)-6-[[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-16-ethyl-15-(ethynoxymethyl)-4-hydroxy-5,7,9,13-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl] acetate.

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

The canonical SMILES for [5-acetyloxy-4-(dimethylamino)-6-[[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-16-ethyl-15-(ethynoxymethyl)-4-hydroxy-5,7,9,13-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl] acetate is C#COC[C@H]1/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](C)[C@H](OC2OC(C)C(OC(C)=O)C(N(C)C)C2OC(C)=O)[C@@H](C)[C@H](O)CC(=O)O[C@@H]1CC.

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

The InChIKey is ZBUYKOKURKTYBF-NRVINLABSA-N. The full InChI is InChI=1S/C36H55NO11/c1-12-30-27(19-43-13-2)16-20(3)14-15-28(40)21(4)17-22(5)33(23(6)29(41)18-31(42)47-30)48-36-35(46-26(9)39)32(37(10)11)34(24(7)44-36)45-25(8)38/h2,14-16,21-24,27,29-30,32-36,41H,12,17-19H2,1,3-11H3/b15-14+,20-16+/t21-,22+,23+,24?,27-,29-,30-,32?,33+,34?,35?,36?/m1/s1.

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

[5-acetyloxy-4-(dimethylamino)-6-[[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-16-ethyl-15-(ethynoxymethyl)-4-hydroxy-5,7,9,13-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl] acetate has a molecular weight of 677.83 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetyloxy-4-(dimethylamino)-6-[[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-16-ethyl-15-(ethynoxymethyl)-4-hydroxy-5,7,9,13-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 59912145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).