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

C48H77NO17 — CID 90675224

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

[(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-acetyloxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-10-propanoyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyl-5-propanoyloxyoxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate (PubChem CID 90675224) has the molecular formula C48H77NO17 and a molecular weight of 940.13 g/mol. Its IUPAC name is [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-acetyloxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-10-propanoyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyl-5-propanoyloxyoxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-acetyloxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-10-propanoyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyl-5-propanoyloxyoxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
• PubChem CID: 90675224
• Molecular Formula: C48H77NO17
• Molecular Weight: 940.13 g/mol
• Exact Mass: 939.52
• IUPAC Name: [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-acetyloxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-10-propanoyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyl-5-propanoyloxyoxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
• SMILES: CCC(=O)O[C@H]1[C@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](OC(=O)CC)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]2OC)O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]1N(C)C
• InChI: InChI=1S/C48H77NO17/c1-14-36(52)62-34-20-18-16-17-19-29(6)58-39(55)25-35(61-32(9)51)44(57-13)43(33(21-22-50)24-28(34)5)66-47-45(63-37(53)15-2)41(49(11)12)42(30(7)60-47)65-40-26-48(10,56)46(31(8)59-40)64-38(54)23-27(3)4/h16-18,20,22,27-31,33-35,40-47,56H,14-15,19,21,23-26H2,1-13H3/b17-16+,20-18+/t28-,29-,30-,31+,33+,34+,35-,40+,41+,42-,43+,44+,45-,46+,47+,48-/m1/s1
• InChIKey: MNESKNNAOBNZHH-MUMYPYDESA-N
• XLogP: 4.94
• TPSA: 218.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.13
LogP ≤ 5	4.94
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 [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-acetyloxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-10-propanoyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyl-5-propanoyloxyoxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate?

The IUPAC name of [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-acetyloxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-10-propanoyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyl-5-propanoyloxyoxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate (CID 90675224) is [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-acetyloxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-10-propanoyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyl-5-propanoyloxyoxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate.

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

The canonical SMILES for [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-acetyloxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-10-propanoyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyl-5-propanoyloxyoxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate is CCC(=O)O[C@H]1[C@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](OC(=O)CC)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]2OC)O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]1N(C)C.

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

The InChIKey is MNESKNNAOBNZHH-MUMYPYDESA-N. The full InChI is InChI=1S/C48H77NO17/c1-14-36(52)62-34-20-18-16-17-19-29(6)58-39(55)25-35(61-32(9)51)44(57-13)43(33(21-22-50)24-28(34)5)66-47-45(63-37(53)15-2)41(49(11)12)42(30(7)60-47)65-40-26-48(10,56)46(31(8)59-40)64-38(54)23-27(3)4/h16-18,20,22,27-31,33-35,40-47,56H,14-15,19,21,23-26H2,1-13H3/b17-16+,20-18+/t28-,29-,30-,31+,33+,34+,35-,40+,41+,42-,43+,44+,45-,46+,47+,48-/m1/s1.

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

[(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-acetyloxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-10-propanoyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyl-5-propanoyloxyoxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate has a molecular weight of 940.13 g/mol, XLogP of 4.94, 16 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-acetyloxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-10-propanoyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyl-5-propanoyloxyoxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate is sourced from PubChem (CID 90675224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).