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

C43H71NO15 — CID 162940622

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

[(2R,3R,4S,6S)-6-[(2R,3S,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-[[(4R,5S,6S,7R,9S,10R,11E,13E,16S)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-propanoyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate (PubChem CID 162940622) has the molecular formula C43H71NO15 and a molecular weight of 842.03 g/mol. Its IUPAC name is [(2R,3R,4S,6S)-6-[(2R,3S,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-[[(4R,5S,6S,7R,9S,10R,11E,13E,16S)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-propanoyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,6S)-6-[(2R,3S,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-[[(4R,5S,6S,7R,9S,10R,11E,13E,16S)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-propanoyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
• PubChem CID: 162940622
• Molecular Formula: C43H71NO15
• Molecular Weight: 842.03 g/mol
• Exact Mass: 841.48
• IUPAC Name: [(2R,3R,4S,6S)-6-[(2R,3S,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-[[(4R,5S,6S,7R,9S,10R,11E,13E,16S)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-propanoyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
• 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](OC(=O)CC(C)C)[C@@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC
• InChI: InChI=1S/C43H71NO15/c1-12-32(47)56-31-22-34(49)53-26(5)16-14-13-15-17-30(46)25(4)21-29(18-19-45)39(40(31)52-11)59-42-37(50)36(44(9)10)38(27(6)55-42)58-35-23-43(8,51)41(28(7)54-35)57-33(48)20-24(2)3/h13-15,17,19,24-31,35-42,46,50-51H,12,16,18,20-23H2,1-11H3/b14-13+,17-15+/t25-,26-,27+,28+,29-,30-,31+,35-,36+,37+,38+,39-,40-,41+,42+,43-/m0/s1
• InChIKey: MGVDOYIXWZRNIN-XZECYVKTSA-N
• XLogP: 3.40
• TPSA: 206.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.03
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,6S)-6-[(2R,3S,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-[[(4R,5S,6S,7R,9S,10R,11E,13E,16S)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-propanoyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate (CID 162940622) is [(2R,3R,4S,6S)-6-[(2R,3S,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-[[(4R,5S,6S,7R,9S,10R,11E,13E,16S)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-propanoyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate.

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

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

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

The InChIKey is MGVDOYIXWZRNIN-XZECYVKTSA-N. The full InChI is InChI=1S/C43H71NO15/c1-12-32(47)56-31-22-34(49)53-26(5)16-14-13-15-17-30(46)25(4)21-29(18-19-45)39(40(31)52-11)59-42-37(50)36(44(9)10)38(27(6)55-42)58-35-23-43(8,51)41(28(7)54-35)57-33(48)20-24(2)3/h13-15,17,19,24-31,35-42,46,50-51H,12,16,18,20-23H2,1-11H3/b14-13+,17-15+/t25-,26-,27+,28+,29-,30-,31+,35-,36+,37+,38+,39-,40-,41+,42+,43-/m0/s1.

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

[(2R,3R,4S,6S)-6-[(2R,3S,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-[[(4R,5S,6S,7R,9S,10R,11E,13E,16S)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-propanoyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate has a molecular weight of 842.03 g/mol, XLogP of 3.40, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,6S)-6-[(2R,3S,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-[[(4R,5S,6S,7R,9S,10R,11E,13E,16S)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-propanoyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate is sourced from PubChem (CID 162940622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).