(4R,5R,6S,7R,9R,15R,16R)-7-(2,2-diethoxyethyl)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-oxacyclohexadecane-2,10-dione

C43H79NO15 — CID 15965942

About (4R,5R,6S,7R,9R,15R,16R)-7-(2,2-diethoxyethyl)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-oxacyclohexadecane-2,10-dione

(4R,5R,6S,7R,9R,15R,16R)-7-(2,2-diethoxyethyl)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-oxacyclohexadecane-2,10-dione (PubChem CID 15965942) has the molecular formula C43H79NO15 and a molecular weight of 850.10 g/mol. Its IUPAC name is (4R,5R,6S,7R,9R,15R,16R)-7-(2,2-diethoxyethyl)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-oxacyclohexadecane-2,10-dione.

Molecular Properties

• Compound Name: (4R,5R,6S,7R,9R,15R,16R)-7-(2,2-diethoxyethyl)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-oxacyclohexadecane-2,10-dione
• PubChem CID: 15965942
• Molecular Formula: C43H79NO15
• Molecular Weight: 850.10 g/mol
• Exact Mass: 849.54
• IUPAC Name: (4R,5R,6S,7R,9R,15R,16R)-7-(2,2-diethoxyethyl)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-oxacyclohexadecane-2,10-dione
• SMILES: CCOC(C[C@H]1C[C@@H](C)C(=O)CCC(C)C[C@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O)OCC
• InChI: InChI=1S/C43H79NO15/c1-13-32-29(22-55-43-41(52-12)40(51-11)37(49)27(8)57-43)18-23(4)16-17-30(45)24(5)19-28(20-34(53-14-2)54-15-3)39(25(6)31(46)21-33(47)58-32)59-42-38(50)35(44(9)10)36(48)26(7)56-42/h23-29,31-32,34-43,46,48-50H,13-22H2,1-12H3/t23?,24-,25-,26-,27-,28-,29-,31-,32-,35+,36-,37-,38-,39-,40-,41-,42+,43-/m1/s1
• InChIKey: ZZUSBNPJGLDDSA-XOWHRQBQSA-N
• XLogP: 3.07
• TPSA: 201.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.10
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S,7R,9R,15R,16R)-7-(2,2-diethoxyethyl)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-oxacyclohexadecane-2,10-dione?

The IUPAC name of (4R,5R,6S,7R,9R,15R,16R)-7-(2,2-diethoxyethyl)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-oxacyclohexadecane-2,10-dione (CID 15965942) is (4R,5R,6S,7R,9R,15R,16R)-7-(2,2-diethoxyethyl)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-oxacyclohexadecane-2,10-dione.

What is the SMILES notation for (4R,5R,6S,7R,9R,15R,16R)-7-(2,2-diethoxyethyl)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-oxacyclohexadecane-2,10-dione?

The canonical SMILES for (4R,5R,6S,7R,9R,15R,16R)-7-(2,2-diethoxyethyl)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-oxacyclohexadecane-2,10-dione is CCOC(C[C@H]1C[C@@H](C)C(=O)CCC(C)C[C@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O)OCC.

What is the InChIKey of (4R,5R,6S,7R,9R,15R,16R)-7-(2,2-diethoxyethyl)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-oxacyclohexadecane-2,10-dione?

The InChIKey is ZZUSBNPJGLDDSA-XOWHRQBQSA-N. The full InChI is InChI=1S/C43H79NO15/c1-13-32-29(22-55-43-41(52-12)40(51-11)37(49)27(8)57-43)18-23(4)16-17-30(45)24(5)19-28(20-34(53-14-2)54-15-3)39(25(6)31(46)21-33(47)58-32)59-42-38(50)35(44(9)10)36(48)26(7)56-42/h23-29,31-32,34-43,46,48-50H,13-22H2,1-12H3/t23?,24-,25-,26-,27-,28-,29-,31-,32-,35+,36-,37-,38-,39-,40-,41-,42+,43-/m1/s1.

What are the key properties of (4R,5R,6S,7R,9R,15R,16R)-7-(2,2-diethoxyethyl)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-oxacyclohexadecane-2,10-dione?

(4R,5R,6S,7R,9R,15R,16R)-7-(2,2-diethoxyethyl)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-oxacyclohexadecane-2,10-dione has a molecular weight of 850.10 g/mol, XLogP of 3.07, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R,6S,7R,9R,15R,16R)-7-(2,2-diethoxyethyl)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-oxacyclohexadecane-2,10-dione is sourced from PubChem (CID 15965942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).