[6-[6-[[(11Z,13Z)-4-acetyloxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-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] 2-methylpropanoate

C49H82N2O16 — CID 139588164

About [6-[6-[[(11Z,13Z)-4-acetyloxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-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] 2-methylpropanoate

[6-[6-[[(11Z,13Z)-4-acetyloxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-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] 2-methylpropanoate (PubChem CID 139588164) has the molecular formula C49H82N2O16 and a molecular weight of 955.19 g/mol. Its IUPAC name is [6-[6-[[(11Z,13Z)-4-acetyloxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-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] 2-methylpropanoate.

Molecular Properties

• Compound Name: [6-[6-[[(11Z,13Z)-4-acetyloxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-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] 2-methylpropanoate
• PubChem CID: 139588164
• Molecular Formula: C49H82N2O16
• Molecular Weight: 955.19 g/mol
• Exact Mass: 954.57
• IUPAC Name: [6-[6-[[(11Z,13Z)-4-acetyloxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-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] 2-methylpropanoate
• SMILES: COC1C(OC(C)=O)CC(=O)OC(C)C/C=C\C=C/C(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)C(C)C)C(C)O2)C(N(C)C)C1O
• InChI: InChI=1S/C49H82N2O16/c1-27(2)47(56)67-46-32(7)61-40(26-49(46,9)57)65-43-31(6)62-48(42(55)41(43)51(12)13)66-44-34(22-23-52)24-28(3)36(64-39-21-20-35(50(10)11)30(5)60-39)19-17-15-16-18-29(4)59-38(54)25-37(45(44)58-14)63-33(8)53/h15-17,19,23,27-32,34-37,39-46,48,55,57H,18,20-22,24-26H2,1-14H3/b16-15-,19-17-
• InChIKey: KULCFBWWBNGLHQ-RKXLPSGMSA-N
• XLogP: 4.10
• TPSA: 207.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.19
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
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-[6-[[(11Z,13Z)-4-acetyloxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-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] 2-methylpropanoate?

The IUPAC name of [6-[6-[[(11Z,13Z)-4-acetyloxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-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] 2-methylpropanoate (CID 139588164) is [6-[6-[[(11Z,13Z)-4-acetyloxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-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] 2-methylpropanoate.

What is the SMILES notation for [6-[6-[[(11Z,13Z)-4-acetyloxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-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] 2-methylpropanoate?

The canonical SMILES for [6-[6-[[(11Z,13Z)-4-acetyloxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-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] 2-methylpropanoate is COC1C(OC(C)=O)CC(=O)OC(C)C/C=C\C=C/C(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)C(C)C)C(C)O2)C(N(C)C)C1O.

What is the InChIKey of [6-[6-[[(11Z,13Z)-4-acetyloxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-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] 2-methylpropanoate?

The InChIKey is KULCFBWWBNGLHQ-RKXLPSGMSA-N. The full InChI is InChI=1S/C49H82N2O16/c1-27(2)47(56)67-46-32(7)61-40(26-49(46,9)57)65-43-31(6)62-48(42(55)41(43)51(12)13)66-44-34(22-23-52)24-28(3)36(64-39-21-20-35(50(10)11)30(5)60-39)19-17-15-16-18-29(4)59-38(54)25-37(45(44)58-14)63-33(8)53/h15-17,19,23,27-32,34-37,39-46,48,55,57H,18,20-22,24-26H2,1-14H3/b16-15-,19-17-.

What are the key properties of [6-[6-[[(11Z,13Z)-4-acetyloxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-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] 2-methylpropanoate?

[6-[6-[[(11Z,13Z)-4-acetyloxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-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] 2-methylpropanoate has a molecular weight of 955.19 g/mol, XLogP of 4.10, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[6-[[(11Z,13Z)-4-acetyloxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-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] 2-methylpropanoate is sourced from PubChem (CID 139588164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).