[10-acetyloxy-6-[5-(4-acetyloxy-6-methyl-5-propanoyloxyoxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate

C44H69NO17 — CID 4194

About [10-acetyloxy-6-[5-(4-acetyloxy-6-methyl-5-propanoyloxyoxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate

[10-acetyloxy-6-[5-(4-acetyloxy-6-methyl-5-propanoyloxyoxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate (PubChem CID 4194) has the molecular formula C44H69NO17 and a molecular weight of 884.03 g/mol. Its IUPAC name is [10-acetyloxy-6-[5-(4-acetyloxy-6-methyl-5-propanoyloxyoxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate.

Molecular Properties

• Compound Name: [10-acetyloxy-6-[5-(4-acetyloxy-6-methyl-5-propanoyloxyoxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate
• PubChem CID: 4194
• Molecular Formula: C44H69NO17
• Molecular Weight: 884.03 g/mol
• Exact Mass: 883.46
• IUPAC Name: [10-acetyloxy-6-[5-(4-acetyloxy-6-methyl-5-propanoyloxyoxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate
• SMILES: CCC(=O)OC1CC(=O)OC(C)CC=CC=CC(OC(C)=O)C(C)CC(CC=O)C(OC2OC(C)C(OC3CC(OC(C)=O)C(OC(=O)CC)C(C)O3)C(N(C)C)C2O)C1OC
• InChI: InChI=1S/C44H69NO17/c1-12-34(49)59-32-22-36(51)54-25(4)17-15-14-16-18-31(57-28(7)47)24(3)21-30(19-20-46)42(43(32)53-11)62-44-39(52)38(45(9)10)41(27(6)56-44)61-37-23-33(58-29(8)48)40(26(5)55-37)60-35(50)13-2/h14-16,18,20,24-27,30-33,37-44,52H,12-13,17,19,21-23H2,1-11H3
• InChIKey: AYADTULPWMBGIH-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 218.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.03
LogP ≤ 5	3.52
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 [10-acetyloxy-6-[5-(4-acetyloxy-6-methyl-5-propanoyloxyoxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate?

The IUPAC name of [10-acetyloxy-6-[5-(4-acetyloxy-6-methyl-5-propanoyloxyoxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate (CID 4194) is [10-acetyloxy-6-[5-(4-acetyloxy-6-methyl-5-propanoyloxyoxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate.

What is the SMILES notation for [10-acetyloxy-6-[5-(4-acetyloxy-6-methyl-5-propanoyloxyoxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate?

The canonical SMILES for [10-acetyloxy-6-[5-(4-acetyloxy-6-methyl-5-propanoyloxyoxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate is CCC(=O)OC1CC(=O)OC(C)CC=CC=CC(OC(C)=O)C(C)CC(CC=O)C(OC2OC(C)C(OC3CC(OC(C)=O)C(OC(=O)CC)C(C)O3)C(N(C)C)C2O)C1OC.

What is the InChIKey of [10-acetyloxy-6-[5-(4-acetyloxy-6-methyl-5-propanoyloxyoxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate?

The InChIKey is AYADTULPWMBGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H69NO17/c1-12-34(49)59-32-22-36(51)54-25(4)17-15-14-16-18-31(57-28(7)47)24(3)21-30(19-20-46)42(43(32)53-11)62-44-39(52)38(45(9)10)41(27(6)56-44)61-37-23-33(58-29(8)48)40(26(5)55-37)60-35(50)13-2/h14-16,18,20,24-27,30-33,37-44,52H,12-13,17,19,21-23H2,1-11H3.

What are the key properties of [10-acetyloxy-6-[5-(4-acetyloxy-6-methyl-5-propanoyloxyoxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate?

[10-acetyloxy-6-[5-(4-acetyloxy-6-methyl-5-propanoyloxyoxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate has a molecular weight of 884.03 g/mol, XLogP of 3.52, 14 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [10-acetyloxy-6-[5-(4-acetyloxy-6-methyl-5-propanoyloxyoxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate is sourced from PubChem (CID 4194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).