[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-15-[(4-methoxyphenyl)methylsulfanyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-[[2-(dimethylamino)acetyl]-methylamino]-6-methyloxan-3-yl] acetate

C53H81IN2O17S — CID 88970670

About [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-15-[(4-methoxyphenyl)methylsulfanyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-[[2-(dimethylamino)acetyl]-methylamino]-6-methyloxan-3-yl] acetate

[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-15-[(4-methoxyphenyl)methylsulfanyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-[[2-(dimethylamino)acetyl]-methylamino]-6-methyloxan-3-yl] acetate (PubChem CID 88970670) has the molecular formula C53H81IN2O17S and a molecular weight of 1177.20 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-15-[(4-methoxyphenyl)methylsulfanyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-[[2-(dimethylamino)acetyl]-methylamino]-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-15-[(4-methoxyphenyl)methylsulfanyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-[[2-(dimethylamino)acetyl]-methylamino]-6-methyloxan-3-yl] acetate
• PubChem CID: 88970670
• Molecular Formula: C53H81IN2O17S
• Molecular Weight: 1177.20 g/mol
• Exact Mass: 1176.43
• IUPAC Name: [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-15-[(4-methoxyphenyl)methylsulfanyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-[[2-(dimethylamino)acetyl]-methylamino]-6-methyloxan-3-yl] acetate
• SMILES: COc1ccc(CSC2C(=O)O[C@@]3(C)[C@H]2[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)CN(C)C)[C@H]2OC(C)=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O2)[C@@H](C)C(=O)O[C@@H]3I)cc1
• InChI: InChI=1S/C53H81IN2O17S/c1-27-23-51(9,64-16)45(71-49-43(68-33(7)57)37(22-28(2)66-49)56(14)38(59)25-55(12)13)30(4)42(70-39-24-52(10,65-17)46(32(6)67-39)69-34(8)58)31(5)47(61)72-50(54)53(11)40(29(3)41(27)60)44(48(62)73-53)74-26-35-18-20-36(63-15)21-19-35/h18-21,27-32,37,39-40,42-46,49-50H,22-26H2,1-17H3/t27-,28-,29-,30+,31-,32+,37+,39+,40+,42+,43-,44?,45-,46+,49+,50+,51-,52-,53+/m1/s1
• InChIKey: VGPGHZDBJBMXQH-DPWQFCPFSA-N
• XLogP: 6.15
• TPSA: 210.43 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.20
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-15-[(4-methoxyphenyl)methylsulfanyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-[[2-(dimethylamino)acetyl]-methylamino]-6-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-15-[(4-methoxyphenyl)methylsulfanyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-[[2-(dimethylamino)acetyl]-methylamino]-6-methyloxan-3-yl] acetate (CID 88970670) is [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-15-[(4-methoxyphenyl)methylsulfanyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-[[2-(dimethylamino)acetyl]-methylamino]-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-15-[(4-methoxyphenyl)methylsulfanyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-[[2-(dimethylamino)acetyl]-methylamino]-6-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-15-[(4-methoxyphenyl)methylsulfanyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-[[2-(dimethylamino)acetyl]-methylamino]-6-methyloxan-3-yl] acetate is COc1ccc(CSC2C(=O)O[C@@]3(C)[C@H]2[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)CN(C)C)[C@H]2OC(C)=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O2)[C@@H](C)C(=O)O[C@@H]3I)cc1.

What is the InChIKey of [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-15-[(4-methoxyphenyl)methylsulfanyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-[[2-(dimethylamino)acetyl]-methylamino]-6-methyloxan-3-yl] acetate?

The InChIKey is VGPGHZDBJBMXQH-DPWQFCPFSA-N. The full InChI is InChI=1S/C53H81IN2O17S/c1-27-23-51(9,64-16)45(71-49-43(68-33(7)57)37(22-28(2)66-49)56(14)38(59)25-55(12)13)30(4)42(70-39-24-52(10,65-17)46(32(6)67-39)69-34(8)58)31(5)47(61)72-50(54)53(11)40(29(3)41(27)60)44(48(62)73-53)74-26-35-18-20-36(63-15)21-19-35/h18-21,27-32,37,39-40,42-46,49-50H,22-26H2,1-17H3/t27-,28-,29-,30+,31-,32+,37+,39+,40+,42+,43-,44?,45-,46+,49+,50+,51-,52-,53+/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-15-[(4-methoxyphenyl)methylsulfanyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-[[2-(dimethylamino)acetyl]-methylamino]-6-methyloxan-3-yl] acetate?

[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-15-[(4-methoxyphenyl)methylsulfanyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-[[2-(dimethylamino)acetyl]-methylamino]-6-methyloxan-3-yl] acetate has a molecular weight of 1177.20 g/mol, XLogP of 6.15, 15 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-15-[(4-methoxyphenyl)methylsulfanyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-[[2-(dimethylamino)acetyl]-methylamino]-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 88970670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).