2-[(4R,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-4-propanoyloxy-1-oxacyclohexadeca-11,13-dien-7-yl]acetic acid

C38H63NO15 — CID 177452652

About 2-[(4R,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-4-propanoyloxy-1-oxacyclohexadeca-11,13-dien-7-yl]acetic acid

2-[(4R,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-4-propanoyloxy-1-oxacyclohexadeca-11,13-dien-7-yl]acetic acid (PubChem CID 177452652) has the molecular formula C38H63NO15 and a molecular weight of 773.91 g/mol. Its IUPAC name is 2-[(4R,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-4-propanoyloxy-1-oxacyclohexadeca-11,13-dien-7-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4R,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-4-propanoyloxy-1-oxacyclohexadeca-11,13-dien-7-yl]acetic acid
• PubChem CID: 177452652
• Molecular Formula: C38H63NO15
• Molecular Weight: 773.91 g/mol
• Exact Mass: 773.42
• IUPAC Name: 2-[(4R,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-4-propanoyloxy-1-oxacyclohexadeca-11,13-dien-7-yl]acetic acid
• SMILES: CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC(=O)O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)C1OC
• InChI: InChI=1S/C38H63NO15/c1-10-28(43)52-26-18-29(44)49-21(3)14-12-11-13-15-25(40)20(2)16-24(17-27(41)42)34(35(26)48-9)54-37-32(45)31(39(7)8)33(22(4)51-37)53-30-19-38(6,47)36(46)23(5)50-30/h11-13,15,20-26,30-37,40,45-47H,10,14,16-19H2,1-9H3,(H,41,42)/b12-11+,15-13+/t20-,21-,22-,23+,24-,25+,26-,30+,31-,32-,33-,34+,35?,36+,37+,38-/m1/s1
• InChIKey: KTABNDBAPYGVPF-DUAIFHIOSA-N
• XLogP: 1.69
• TPSA: 220.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.91
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 2-[(4R,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-4-propanoyloxy-1-oxacyclohexadeca-11,13-dien-7-yl]acetic acid (CID 177452652) is 2-[(4R,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-4-propanoyloxy-1-oxacyclohexadeca-11,13-dien-7-yl]acetic acid.

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

The canonical SMILES for 2-[(4R,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-4-propanoyloxy-1-oxacyclohexadeca-11,13-dien-7-yl]acetic acid is CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC(=O)O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)C1OC.

What is the InChIKey of 2-[(4R,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-4-propanoyloxy-1-oxacyclohexadeca-11,13-dien-7-yl]acetic acid?

The InChIKey is KTABNDBAPYGVPF-DUAIFHIOSA-N. The full InChI is InChI=1S/C38H63NO15/c1-10-28(43)52-26-18-29(44)49-21(3)14-12-11-13-15-25(40)20(2)16-24(17-27(41)42)34(35(26)48-9)54-37-32(45)31(39(7)8)33(22(4)51-37)53-30-19-38(6,47)36(46)23(5)50-30/h11-13,15,20-26,30-37,40,45-47H,10,14,16-19H2,1-9H3,(H,41,42)/b12-11+,15-13+/t20-,21-,22-,23+,24-,25+,26-,30+,31-,32-,33-,34+,35?,36+,37+,38-/m1/s1.

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

2-[(4R,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-4-propanoyloxy-1-oxacyclohexadeca-11,13-dien-7-yl]acetic acid has a molecular weight of 773.91 g/mol, XLogP of 1.69, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-4-propanoyloxy-1-oxacyclohexadeca-11,13-dien-7-yl]acetic acid is sourced from PubChem (CID 177452652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).