(4R,5S,6S,7R,9S,10R,11E,13E,16S)-6-[(2S,3R,4R,5R,6R)-5-[(2R,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-7-(2-hydroxyethyl)-4,5-dimethoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one

C36H63NO13 — CID 124835957

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

(4R,5S,6S,7R,9S,10R,11E,13E,16S)-6-[(2S,3R,4R,5R,6R)-5-[(2R,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-7-(2-hydroxyethyl)-4,5-dimethoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one (PubChem CID 124835957) has the molecular formula C36H63NO13 and a molecular weight of 717.89 g/mol. Its IUPAC name is (4R,5S,6S,7R,9S,10R,11E,13E,16S)-6-[(2S,3R,4R,5R,6R)-5-[(2R,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-7-(2-hydroxyethyl)-4,5-dimethoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one.

Molecular Properties

• Compound Name: (4R,5S,6S,7R,9S,10R,11E,13E,16S)-6-[(2S,3R,4R,5R,6R)-5-[(2R,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-7-(2-hydroxyethyl)-4,5-dimethoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one
• PubChem CID: 124835957
• Molecular Formula: C36H63NO13
• Molecular Weight: 717.89 g/mol
• Exact Mass: 717.43
• IUPAC Name: (4R,5S,6S,7R,9S,10R,11E,13E,16S)-6-[(2S,3R,4R,5R,6R)-5-[(2R,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-7-(2-hydroxyethyl)-4,5-dimethoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one
• SMILES: CO[C@@H]1[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](CCO)C[C@H](C)[C@@H](O)/C=C/C=C/C[C@H](C)OC(=O)C[C@H]1OC
• InChI: InChI=1S/C36H63NO13/c1-20-17-24(15-16-38)32(33(45-9)26(44-8)18-27(40)46-21(2)13-11-10-12-14-25(20)39)50-35-30(41)29(37(6)7)31(22(3)48-35)49-28-19-36(5,43)34(42)23(4)47-28/h10-12,14,20-26,28-35,38-39,41-43H,13,15-19H2,1-9H3/b11-10+,14-12+/t20-,21-,22+,23+,24-,25-,26+,28+,29+,30+,31-,32-,33-,34+,35-,36+/m0/s1
• InChIKey: CLLNLNUKYLQHCK-OVUPAJTKSA-N
• XLogP: 1.29
• TPSA: 186.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.89
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6S,7R,9S,10R,11E,13E,16S)-6-[(2S,3R,4R,5R,6R)-5-[(2R,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-7-(2-hydroxyethyl)-4,5-dimethoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one (CID 124835957) is (4R,5S,6S,7R,9S,10R,11E,13E,16S)-6-[(2S,3R,4R,5R,6R)-5-[(2R,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-7-(2-hydroxyethyl)-4,5-dimethoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one.

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

The canonical SMILES for (4R,5S,6S,7R,9S,10R,11E,13E,16S)-6-[(2S,3R,4R,5R,6R)-5-[(2R,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-7-(2-hydroxyethyl)-4,5-dimethoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one is CO[C@@H]1[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](CCO)C[C@H](C)[C@@H](O)/C=C/C=C/C[C@H](C)OC(=O)C[C@H]1OC.

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

The InChIKey is CLLNLNUKYLQHCK-OVUPAJTKSA-N. The full InChI is InChI=1S/C36H63NO13/c1-20-17-24(15-16-38)32(33(45-9)26(44-8)18-27(40)46-21(2)13-11-10-12-14-25(20)39)50-35-30(41)29(37(6)7)31(22(3)48-35)49-28-19-36(5,43)34(42)23(4)47-28/h10-12,14,20-26,28-35,38-39,41-43H,13,15-19H2,1-9H3/b11-10+,14-12+/t20-,21-,22+,23+,24-,25-,26+,28+,29+,30+,31-,32-,33-,34+,35-,36+/m0/s1.

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

(4R,5S,6S,7R,9S,10R,11E,13E,16S)-6-[(2S,3R,4R,5R,6R)-5-[(2R,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-7-(2-hydroxyethyl)-4,5-dimethoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one has a molecular weight of 717.89 g/mol, XLogP of 1.29, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S,7R,9S,10R,11E,13E,16S)-6-[(2S,3R,4R,5R,6R)-5-[(2R,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-7-(2-hydroxyethyl)-4,5-dimethoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one is sourced from PubChem (CID 124835957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).