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

C46H73NO17 — CID 73213323

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

[(2R,3R,4R,6S)-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4,10-diacetyloxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate (PubChem CID 73213323) has the molecular formula C46H73NO17 and a molecular weight of 912.08 g/mol. Its IUPAC name is [(2R,3R,4R,6S)-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4,10-diacetyloxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,6S)-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4,10-diacetyloxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
• PubChem CID: 73213323
• Molecular Formula: C46H73NO17
• Molecular Weight: 912.08 g/mol
• Exact Mass: 911.49
• IUPAC Name: [(2R,3R,4R,6S)-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4,10-diacetyloxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
• 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](OC(=O)CC(C)C)[C@@H](C)O3)[C@H](N(C)C)[C@H]2OC(C)=O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
• InChI: InChI=1S/C46H73NO17/c1-25(2)21-36(52)62-44-29(6)57-38(24-46(44,10)54)63-40-28(5)58-45(43(61-32(9)51)39(40)47(11)12)64-41-33(19-20-48)22-26(3)34(59-30(7)49)18-16-14-15-17-27(4)56-37(53)23-35(42(41)55-13)60-31(8)50/h14-16,18,20,25-29,33-35,38-45,54H,17,19,21-24H2,1-13H3/b15-14+,18-16+/t26-,27-,28-,29-,33+,34+,35-,38+,39+,40-,41+,42+,43-,44-,45+,46-/m1/s1
• InChIKey: BWDIUZRYHTUVBC-DSKWEBGZSA-N
• XLogP: 4.16
• TPSA: 218.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.08
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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

The IUPAC name of [(2R,3R,4R,6S)-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4,10-diacetyloxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate (CID 73213323) is [(2R,3R,4R,6S)-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4,10-diacetyloxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate.

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

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

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

The InChIKey is BWDIUZRYHTUVBC-DSKWEBGZSA-N. The full InChI is InChI=1S/C46H73NO17/c1-25(2)21-36(52)62-44-29(6)57-38(24-46(44,10)54)63-40-28(5)58-45(43(61-32(9)51)39(40)47(11)12)64-41-33(19-20-48)22-26(3)34(59-30(7)49)18-16-14-15-17-27(4)56-37(53)23-35(42(41)55-13)60-31(8)50/h14-16,18,20,25-29,33-35,38-45,54H,17,19,21-24H2,1-13H3/b15-14+,18-16+/t26-,27-,28-,29-,33+,34+,35-,38+,39+,40-,41+,42+,43-,44-,45+,46-/m1/s1.

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

[(2R,3R,4R,6S)-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4,10-diacetyloxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate has a molecular weight of 912.08 g/mol, XLogP of 4.16, 14 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,6S)-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4,10-diacetyloxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate is sourced from PubChem (CID 73213323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).