[(3S)-5-acetyloxy-6-[[(4R,5S,6S,7R,9R,11E,13E,16R)-15-[[(2R,5R)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-4-hydroxy-16-iodo-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate

C47H78INO16Si — CID 89294930

About [(3S)-5-acetyloxy-6-[[(4R,5S,6S,7R,9R,11E,13E,16R)-15-[[(2R,5R)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-4-hydroxy-16-iodo-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate

[(3S)-5-acetyloxy-6-[[(4R,5S,6S,7R,9R,11E,13E,16R)-15-[[(2R,5R)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-4-hydroxy-16-iodo-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate (PubChem CID 89294930) has the molecular formula C47H78INO16Si and a molecular weight of 1068.12 g/mol. Its IUPAC name is [(3S)-5-acetyloxy-6-[[(4R,5S,6S,7R,9R,11E,13E,16R)-15-[[(2R,5R)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-4-hydroxy-16-iodo-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S)-5-acetyloxy-6-[[(4R,5S,6S,7R,9R,11E,13E,16R)-15-[[(2R,5R)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-4-hydroxy-16-iodo-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate
• PubChem CID: 89294930
• Molecular Formula: C47H78INO16Si
• Molecular Weight: 1068.12 g/mol
• Exact Mass: 1067.41
• IUPAC Name: [(3S)-5-acetyloxy-6-[[(4R,5S,6S,7R,9R,11E,13E,16R)-15-[[(2R,5R)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-4-hydroxy-16-iodo-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate
• SMILES: CC[Si](CC)(CC)O[C@@H]1C(C)O[C@@H](OCC2/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](CC=O)[C@H](OC3OC(C)[C@@H](OC(C)=O)C(N(C)C)C3OC(C)=O)[C@@H](C)[C@H](O)CC(=O)O[C@@H]2I)C(OC)C1OC
• InChI: InChI=1S/C47H78INO16Si/c1-15-66(16-2,17-3)65-41-30(8)59-46(44(57-14)43(41)56-13)58-25-34-22-26(4)18-19-35(53)27(5)23-33(20-21-50)39(28(6)36(54)24-37(55)63-45(34)48)64-47-42(62-32(10)52)38(49(11)12)40(29(7)60-47)61-31(9)51/h18-19,21-22,27-30,33-34,36,38-47,54H,15-17,20,23-25H2,1-14H3/b19-18+,26-22+/t27-,28+,29?,30?,33+,34?,36-,38?,39-,40-,41-,42?,43?,44?,45+,46-,47?/m1/s1
• InChIKey: CZUZGNLODFEFMK-KHLHZHNNSA-N
• XLogP: 5.72
• TPSA: 201.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.12
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-acetyloxy-6-[[(4R,5S,6S,7R,9R,11E,13E,16R)-15-[[(2R,5R)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-4-hydroxy-16-iodo-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate?

The IUPAC name of [(3S)-5-acetyloxy-6-[[(4R,5S,6S,7R,9R,11E,13E,16R)-15-[[(2R,5R)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-4-hydroxy-16-iodo-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate (CID 89294930) is [(3S)-5-acetyloxy-6-[[(4R,5S,6S,7R,9R,11E,13E,16R)-15-[[(2R,5R)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-4-hydroxy-16-iodo-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate.

What is the SMILES notation for [(3S)-5-acetyloxy-6-[[(4R,5S,6S,7R,9R,11E,13E,16R)-15-[[(2R,5R)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-4-hydroxy-16-iodo-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate?

The canonical SMILES for [(3S)-5-acetyloxy-6-[[(4R,5S,6S,7R,9R,11E,13E,16R)-15-[[(2R,5R)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-4-hydroxy-16-iodo-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate is CC[Si](CC)(CC)O[C@@H]1C(C)O[C@@H](OCC2/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](CC=O)[C@H](OC3OC(C)[C@@H](OC(C)=O)C(N(C)C)C3OC(C)=O)[C@@H](C)[C@H](O)CC(=O)O[C@@H]2I)C(OC)C1OC.

What is the InChIKey of [(3S)-5-acetyloxy-6-[[(4R,5S,6S,7R,9R,11E,13E,16R)-15-[[(2R,5R)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-4-hydroxy-16-iodo-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate?

The InChIKey is CZUZGNLODFEFMK-KHLHZHNNSA-N. The full InChI is InChI=1S/C47H78INO16Si/c1-15-66(16-2,17-3)65-41-30(8)59-46(44(57-14)43(41)56-13)58-25-34-22-26(4)18-19-35(53)27(5)23-33(20-21-50)39(28(6)36(54)24-37(55)63-45(34)48)64-47-42(62-32(10)52)38(49(11)12)40(29(7)60-47)61-31(9)51/h18-19,21-22,27-30,33-34,36,38-47,54H,15-17,20,23-25H2,1-14H3/b19-18+,26-22+/t27-,28+,29?,30?,33+,34?,36-,38?,39-,40-,41-,42?,43?,44?,45+,46-,47?/m1/s1.

What are the key properties of [(3S)-5-acetyloxy-6-[[(4R,5S,6S,7R,9R,11E,13E,16R)-15-[[(2R,5R)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-4-hydroxy-16-iodo-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate?

[(3S)-5-acetyloxy-6-[[(4R,5S,6S,7R,9R,11E,13E,16R)-15-[[(2R,5R)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-4-hydroxy-16-iodo-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate has a molecular weight of 1068.12 g/mol, XLogP of 5.72, 17 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-5-acetyloxy-6-[[(4R,5S,6S,7R,9R,11E,13E,16R)-15-[[(2R,5R)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-4-hydroxy-16-iodo-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 89294930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).