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

C31H51NO11 — CID 162885163

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

[6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate (PubChem CID 162885163) has the molecular formula C31H51NO11 and a molecular weight of 613.75 g/mol. Its IUPAC name is [6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate.

Molecular Properties

• Compound Name: [6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate
• PubChem CID: 162885163
• Molecular Formula: C31H51NO11
• Molecular Weight: 613.75 g/mol
• Exact Mass: 613.35
• IUPAC Name: [6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-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(O)C(C)CC(CC=O)C(OC2OC(C)C(O)C(N(C)C)C2O)C1OC
• InChI: InChI=1S/C31H51NO11/c1-8-24(35)42-23-17-25(36)40-19(3)12-10-9-11-13-22(34)18(2)16-21(14-15-33)29(30(23)39-7)43-31-28(38)26(32(5)6)27(37)20(4)41-31/h9-11,13,15,18-23,26-31,34,37-38H,8,12,14,16-17H2,1-7H3
• InChIKey: OCPAJXJYRGLBPO-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 161.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.75
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate (CID 162885163) is [6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate.

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

The canonical SMILES for [6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-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(O)C(C)CC(CC=O)C(OC2OC(C)C(O)C(N(C)C)C2O)C1OC.

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

The InChIKey is OCPAJXJYRGLBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51NO11/c1-8-24(35)42-23-17-25(36)40-19(3)12-10-9-11-13-22(34)18(2)16-21(14-15-33)29(30(23)39-7)43-31-28(38)26(32(5)6)27(37)20(4)41-31/h9-11,13,15,18-23,26-31,34,37-38H,8,12,14,16-17H2,1-7H3.

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

[6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate has a molecular weight of 613.75 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate is sourced from PubChem (CID 162885163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).