[6-[5-acetyloxy-6-[[(11Z,13E)-4-acetyloxy-15-(acetyloxymethyl)-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,2-dimethylpropanoate

C49H77NO17 — CID 6443961

About [6-[5-acetyloxy-6-[[(11Z,13E)-4-acetyloxy-15-(acetyloxymethyl)-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,2-dimethylpropanoate

[6-[5-acetyloxy-6-[[(11Z,13E)-4-acetyloxy-15-(acetyloxymethyl)-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 6443961) has the molecular formula C49H77NO17 and a molecular weight of 952.14 g/mol. Its IUPAC name is [6-[5-acetyloxy-6-[[(11Z,13E)-4-acetyloxy-15-(acetyloxymethyl)-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [6-[5-acetyloxy-6-[[(11Z,13E)-4-acetyloxy-15-(acetyloxymethyl)-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,2-dimethylpropanoate
• PubChem CID: 6443961
• Molecular Formula: C49H77NO17
• Molecular Weight: 952.14 g/mol
• Exact Mass: 951.52
• IUPAC Name: [6-[5-acetyloxy-6-[[(11Z,13E)-4-acetyloxy-15-(acetyloxymethyl)-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,2-dimethylpropanoate
• SMILES: CCC1OC(=O)CC(OC(C)=O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(OC(=O)C(C)(C)C)C(C)O3)C(N(C)C)C2OC(C)=O)C(CC=O)CC(C)C(=O)/C=C\C(C)=C\C1COC(C)=O
• InChI: InChI=1S/C49H77NO17/c1-16-37-35(25-59-31(7)52)21-26(2)17-18-36(55)27(3)22-34(19-20-51)42(28(4)38(62-32(8)53)23-39(56)64-37)66-46-44(63-33(9)54)41(50(14)15)43(29(5)61-46)65-40-24-49(13,58)45(30(6)60-40)67-47(57)48(10,11)12/h17-18,20-21,27-30,34-35,37-38,40-46,58H,16,19,22-25H2,1-15H3/b18-17-,26-21+
• InChIKey: VMUBYQIHWUUVRJ-GGNBEDJHSA-N
• XLogP: 4.98
• TPSA: 226.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.14
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[5-acetyloxy-6-[[(11Z,13E)-4-acetyloxy-15-(acetyloxymethyl)-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,2-dimethylpropanoate?

The IUPAC name of [6-[5-acetyloxy-6-[[(11Z,13E)-4-acetyloxy-15-(acetyloxymethyl)-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,2-dimethylpropanoate (CID 6443961) is [6-[5-acetyloxy-6-[[(11Z,13E)-4-acetyloxy-15-(acetyloxymethyl)-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [6-[5-acetyloxy-6-[[(11Z,13E)-4-acetyloxy-15-(acetyloxymethyl)-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [6-[5-acetyloxy-6-[[(11Z,13E)-4-acetyloxy-15-(acetyloxymethyl)-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,2-dimethylpropanoate is CCC1OC(=O)CC(OC(C)=O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(OC(=O)C(C)(C)C)C(C)O3)C(N(C)C)C2OC(C)=O)C(CC=O)CC(C)C(=O)/C=C\C(C)=C\C1COC(C)=O.

What is the InChIKey of [6-[5-acetyloxy-6-[[(11Z,13E)-4-acetyloxy-15-(acetyloxymethyl)-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,2-dimethylpropanoate?

The InChIKey is VMUBYQIHWUUVRJ-GGNBEDJHSA-N. The full InChI is InChI=1S/C49H77NO17/c1-16-37-35(25-59-31(7)52)21-26(2)17-18-36(55)27(3)22-34(19-20-51)42(28(4)38(62-32(8)53)23-39(56)64-37)66-46-44(63-33(9)54)41(50(14)15)43(29(5)61-46)65-40-24-49(13,58)45(30(6)60-40)67-47(57)48(10,11)12/h17-18,20-21,27-30,34-35,37-38,40-46,58H,16,19,22-25H2,1-15H3/b18-17-,26-21+.

What are the key properties of [6-[5-acetyloxy-6-[[(11Z,13E)-4-acetyloxy-15-(acetyloxymethyl)-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,2-dimethylpropanoate?

[6-[5-acetyloxy-6-[[(11Z,13E)-4-acetyloxy-15-(acetyloxymethyl)-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 952.14 g/mol, XLogP of 4.98, 13 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[5-acetyloxy-6-[[(11Z,13E)-4-acetyloxy-15-(acetyloxymethyl)-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 6443961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).