[(4S,5R,6R,7R,9S,10S,11E,13E,16S)-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-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate

C38H63NO14 — CID 162960503

About [(4S,5R,6R,7R,9S,10S,11E,13E,16S)-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-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate

[(4S,5R,6R,7R,9S,10S,11E,13E,16S)-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-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate (PubChem CID 162960503) has the molecular formula C38H63NO14 and a molecular weight of 757.91 g/mol. Its IUPAC name is [(4S,5R,6R,7R,9S,10S,11E,13E,16S)-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-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate.

Molecular Properties

• Compound Name: [(4S,5R,6R,7R,9S,10S,11E,13E,16S)-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-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate
• PubChem CID: 162960503
• Molecular Formula: C38H63NO14
• Molecular Weight: 757.91 g/mol
• Exact Mass: 757.42
• IUPAC Name: [(4S,5R,6R,7R,9S,10S,11E,13E,16S)-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-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate
• 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)[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)[C@@H]1OC
• InChI: InChI=1S/C38H63NO14/c1-10-28(42)51-27-19-29(43)48-22(3)14-12-11-13-15-26(41)21(2)18-25(16-17-40)34(35(27)47-9)53-37-32(44)31(39(7)8)33(23(4)50-37)52-30-20-38(6,46)36(45)24(5)49-30/h11-13,15,17,21-27,30-37,41,44-46H,10,14,16,18-20H2,1-9H3/b12-11+,15-13+/t21-,22-,23+,24-,25-,26+,27-,30-,31+,32+,33+,34+,35+,36-,37-,38+/m0/s1
• InChIKey: GNXVPSYTTPBCTM-QIEMEOJTSA-N
• XLogP: 1.81
• TPSA: 199.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.91
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S,5R,6R,7R,9S,10S,11E,13E,16S)-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-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate?

The IUPAC name of [(4S,5R,6R,7R,9S,10S,11E,13E,16S)-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-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate (CID 162960503) is [(4S,5R,6R,7R,9S,10S,11E,13E,16S)-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-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate.

What is the SMILES notation for [(4S,5R,6R,7R,9S,10S,11E,13E,16S)-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-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate?

The canonical SMILES for [(4S,5R,6R,7R,9S,10S,11E,13E,16S)-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-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate 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)[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)[C@@H]1OC.

What is the InChIKey of [(4S,5R,6R,7R,9S,10S,11E,13E,16S)-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-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate?

The InChIKey is GNXVPSYTTPBCTM-QIEMEOJTSA-N. The full InChI is InChI=1S/C38H63NO14/c1-10-28(42)51-27-19-29(43)48-22(3)14-12-11-13-15-26(41)21(2)18-25(16-17-40)34(35(27)47-9)53-37-32(44)31(39(7)8)33(23(4)50-37)52-30-20-38(6,46)36(45)24(5)49-30/h11-13,15,17,21-27,30-37,41,44-46H,10,14,16,18-20H2,1-9H3/b12-11+,15-13+/t21-,22-,23+,24-,25-,26+,27-,30-,31+,32+,33+,34+,35+,36-,37-,38+/m0/s1.

What are the key properties of [(4S,5R,6R,7R,9S,10S,11E,13E,16S)-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-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate?

[(4S,5R,6R,7R,9S,10S,11E,13E,16S)-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-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate has a molecular weight of 757.91 g/mol, XLogP of 1.81, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5R,6R,7R,9S,10S,11E,13E,16S)-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-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate is sourced from PubChem (CID 162960503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).