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

C42H69NO15 — CID 162969772

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

[6-[6-[[4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] pentanoate (PubChem CID 162969772) has the molecular formula C42H69NO15 and a molecular weight of 828.01 g/mol. Its IUPAC name is [6-[6-[[4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] pentanoate.

Molecular Properties

• Compound Name: [6-[6-[[4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] pentanoate
• PubChem CID: 162969772
• Molecular Formula: C42H69NO15
• Molecular Weight: 828.01 g/mol
• Exact Mass: 827.47
• IUPAC Name: [6-[6-[[4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] pentanoate
• SMILES: CCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(CC=O)CC(C)C(O)C=CC=CCC(C)OC(=O)CC(OC(C)=O)C3OC)C(O)C2N(C)C)CC1(C)O
• InChI: InChI=1S/C42H69NO15/c1-11-12-18-32(47)56-40-27(5)53-34(23-42(40,7)50)57-37-26(4)54-41(36(49)35(37)43(8)9)58-38-29(19-20-44)21-24(2)30(46)17-15-13-14-16-25(3)52-33(48)22-31(39(38)51-10)55-28(6)45/h13-15,17,20,24-27,29-31,34-41,46,49-50H,11-12,16,18-19,21-23H2,1-10H3
• InChIKey: QYDGJTOLVMFMEU-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 206.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.01
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of [6-[6-[[4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] pentanoate (CID 162969772) is [6-[6-[[4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] pentanoate.

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

The canonical SMILES for [6-[6-[[4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] pentanoate is CCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(CC=O)CC(C)C(O)C=CC=CCC(C)OC(=O)CC(OC(C)=O)C3OC)C(O)C2N(C)C)CC1(C)O.

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

The InChIKey is QYDGJTOLVMFMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H69NO15/c1-11-12-18-32(47)56-40-27(5)53-34(23-42(40,7)50)57-37-26(4)54-41(36(49)35(37)43(8)9)58-38-29(19-20-44)21-24(2)30(46)17-15-13-14-16-25(3)52-33(48)22-31(39(38)51-10)55-28(6)45/h13-15,17,20,24-27,29-31,34-41,46,49-50H,11-12,16,18-19,21-23H2,1-10H3.

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

[6-[6-[[4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] pentanoate has a molecular weight of 828.01 g/mol, XLogP of 3.16, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[6-[[4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] pentanoate is sourced from PubChem (CID 162969772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).