[(2S,3R,4S,6R)-6-[(2S,3S,4R,5S,6S)-6-[[(4S,6R,7R,9R,10R,11E,13E,16R)-4,10-dihydroxy-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] 3-methylbutanoate

C39H65NO13 — CID 124708606

About [(2S,3R,4S,6R)-6-[(2S,3S,4R,5S,6S)-6-[[(4S,6R,7R,9R,10R,11E,13E,16R)-4,10-dihydroxy-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] 3-methylbutanoate

[(2S,3R,4S,6R)-6-[(2S,3S,4R,5S,6S)-6-[[(4S,6R,7R,9R,10R,11E,13E,16R)-4,10-dihydroxy-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] 3-methylbutanoate (PubChem CID 124708606) has the molecular formula C39H65NO13 and a molecular weight of 755.94 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-6-[(2S,3S,4R,5S,6S)-6-[[(4S,6R,7R,9R,10R,11E,13E,16R)-4,10-dihydroxy-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] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-6-[(2S,3S,4R,5S,6S)-6-[[(4S,6R,7R,9R,10R,11E,13E,16R)-4,10-dihydroxy-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] 3-methylbutanoate
• PubChem CID: 124708606
• Molecular Formula: C39H65NO13
• Molecular Weight: 755.94 g/mol
• Exact Mass: 755.45
• IUPAC Name: [(2S,3R,4S,6R)-6-[(2S,3S,4R,5S,6S)-6-[[(4S,6R,7R,9R,10R,11E,13E,16R)-4,10-dihydroxy-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] 3-methylbutanoate
• SMILES: CC(C)CC(=O)O[C@@H]1[C@H](C)O[C@H](O[C@H]2[C@H](N(C)C)[C@H](O)[C@@H](O[C@@H]3C[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)O[C@H]2C)C[C@]1(C)O
• InChI: InChI=1S/C39H65NO13/c1-22(2)17-31(44)52-37-26(6)49-33(21-39(37,7)47)53-36-25(5)50-38(35(46)34(36)40(8)9)51-30-19-28(42)20-32(45)48-24(4)13-11-10-12-14-29(43)23(3)18-27(30)15-16-41/h10-12,14,16,22-30,33-38,42-43,46-47H,13,15,17-21H2,1-9H3/b11-10+,14-12+/t23-,24-,25+,26+,27+,28+,29+,30-,33-,34-,35+,36-,37-,38-,39+/m1/s1
• InChIKey: WGZFIZAIWOCVAD-JTINJNTBSA-N
• XLogP: 2.82
• TPSA: 190.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.94
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-6-[(2S,3S,4R,5S,6S)-6-[[(4S,6R,7R,9R,10R,11E,13E,16R)-4,10-dihydroxy-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] 3-methylbutanoate?

The IUPAC name of [(2S,3R,4S,6R)-6-[(2S,3S,4R,5S,6S)-6-[[(4S,6R,7R,9R,10R,11E,13E,16R)-4,10-dihydroxy-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] 3-methylbutanoate (CID 124708606) is [(2S,3R,4S,6R)-6-[(2S,3S,4R,5S,6S)-6-[[(4S,6R,7R,9R,10R,11E,13E,16R)-4,10-dihydroxy-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] 3-methylbutanoate.

What is the SMILES notation for [(2S,3R,4S,6R)-6-[(2S,3S,4R,5S,6S)-6-[[(4S,6R,7R,9R,10R,11E,13E,16R)-4,10-dihydroxy-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] 3-methylbutanoate?

The canonical SMILES for [(2S,3R,4S,6R)-6-[(2S,3S,4R,5S,6S)-6-[[(4S,6R,7R,9R,10R,11E,13E,16R)-4,10-dihydroxy-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] 3-methylbutanoate is CC(C)CC(=O)O[C@@H]1[C@H](C)O[C@H](O[C@H]2[C@H](N(C)C)[C@H](O)[C@@H](O[C@@H]3C[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)O[C@H]2C)C[C@]1(C)O.

What is the InChIKey of [(2S,3R,4S,6R)-6-[(2S,3S,4R,5S,6S)-6-[[(4S,6R,7R,9R,10R,11E,13E,16R)-4,10-dihydroxy-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] 3-methylbutanoate?

The InChIKey is WGZFIZAIWOCVAD-JTINJNTBSA-N. The full InChI is InChI=1S/C39H65NO13/c1-22(2)17-31(44)52-37-26(6)49-33(21-39(37,7)47)53-36-25(5)50-38(35(46)34(36)40(8)9)51-30-19-28(42)20-32(45)48-24(4)13-11-10-12-14-29(43)23(3)18-27(30)15-16-41/h10-12,14,16,22-30,33-38,42-43,46-47H,13,15,17-21H2,1-9H3/b11-10+,14-12+/t23-,24-,25+,26+,27+,28+,29+,30-,33-,34-,35+,36-,37-,38-,39+/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-6-[(2S,3S,4R,5S,6S)-6-[[(4S,6R,7R,9R,10R,11E,13E,16R)-4,10-dihydroxy-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] 3-methylbutanoate?

[(2S,3R,4S,6R)-6-[(2S,3S,4R,5S,6S)-6-[[(4S,6R,7R,9R,10R,11E,13E,16R)-4,10-dihydroxy-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] 3-methylbutanoate has a molecular weight of 755.94 g/mol, XLogP of 2.82, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-6-[(2S,3S,4R,5S,6S)-6-[[(4S,6R,7R,9R,10R,11E,13E,16R)-4,10-dihydroxy-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] 3-methylbutanoate is sourced from PubChem (CID 124708606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).