3-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-8-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethoxy]-N-(3,5-dichloro-4-pyridinyl)-4-methoxybenzamide

C54H76Cl2IN3O17S — CID 88970550

About 3-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-8-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethoxy]-N-(3,5-dichloro-4-pyridinyl)-4-methoxybenzamide

3-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-8-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethoxy]-N-(3,5-dichloro-4-pyridinyl)-4-methoxybenzamide (PubChem CID 88970550) has the molecular formula C54H76Cl2IN3O17S and a molecular weight of 1269.08 g/mol. Its IUPAC name is 3-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-8-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethoxy]-N-(3,5-dichloro-4-pyridinyl)-4-methoxybenzamide.

Molecular Properties

• Compound Name: 3-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-8-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethoxy]-N-(3,5-dichloro-4-pyridinyl)-4-methoxybenzamide
• PubChem CID: 88970550
• Molecular Formula: C54H76Cl2IN3O17S
• Molecular Weight: 1269.08 g/mol
• Exact Mass: 1267.33
• IUPAC Name: 3-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-8-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethoxy]-N-(3,5-dichloro-4-pyridinyl)-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OCCS[C@@H]1C(=O)O[C@@]2(C)[C@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)=O)[C@H]1O)[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@@H]2I
• InChI: InChI=1S/C54H76Cl2IN3O17S/c1-25-21-53(9,70-14)46(75-50-42(63)35(19-26(2)72-50)60(11)31(7)61)28(4)43(74-38-22-52(8,69-13)45(64)30(6)73-38)29(5)48(66)76-51(57)54(10)39(27(3)41(25)62)44(49(67)77-54)78-18-17-71-37-20-32(15-16-36(37)68-12)47(65)59-40-33(55)23-58-24-34(40)56/h15-16,20,23-30,35,38-39,42-46,50-51,63-64H,17-19,21-22H2,1-14H3,(H,58,59,65)/t25-,26-,27-,28+,29-,30+,35+,38+,39+,42-,43+,44+,45+,46-,50+,51+,52-,53-,54+/m1/s1
• InChIKey: XVTWPFZBCVMKNQ-UWQPILJQSA-N
• XLogP: 7.30
• TPSA: 246.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.08
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 3-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-8-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethoxy]-N-(3,5-dichloro-4-pyridinyl)-4-methoxybenzamide?

The IUPAC name of 3-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-8-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethoxy]-N-(3,5-dichloro-4-pyridinyl)-4-methoxybenzamide (CID 88970550) is 3-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-8-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethoxy]-N-(3,5-dichloro-4-pyridinyl)-4-methoxybenzamide.

What is the SMILES notation for 3-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-8-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethoxy]-N-(3,5-dichloro-4-pyridinyl)-4-methoxybenzamide?

The canonical SMILES for 3-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-8-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethoxy]-N-(3,5-dichloro-4-pyridinyl)-4-methoxybenzamide is COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OCCS[C@@H]1C(=O)O[C@@]2(C)[C@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)=O)[C@H]1O)[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@@H]2I.

What is the InChIKey of 3-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-8-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethoxy]-N-(3,5-dichloro-4-pyridinyl)-4-methoxybenzamide?

The InChIKey is XVTWPFZBCVMKNQ-UWQPILJQSA-N. The full InChI is InChI=1S/C54H76Cl2IN3O17S/c1-25-21-53(9,70-14)46(75-50-42(63)35(19-26(2)72-50)60(11)31(7)61)28(4)43(74-38-22-52(8,69-13)45(64)30(6)73-38)29(5)48(66)76-51(57)54(10)39(27(3)41(25)62)44(49(67)77-54)78-18-17-71-37-20-32(15-16-36(37)68-12)47(65)59-40-33(55)23-58-24-34(40)56/h15-16,20,23-30,35,38-39,42-46,50-51,63-64H,17-19,21-22H2,1-14H3,(H,58,59,65)/t25-,26-,27-,28+,29-,30+,35+,38+,39+,42-,43+,44+,45+,46-,50+,51+,52-,53-,54+/m1/s1.

What are the key properties of 3-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-8-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethoxy]-N-(3,5-dichloro-4-pyridinyl)-4-methoxybenzamide?

3-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-8-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethoxy]-N-(3,5-dichloro-4-pyridinyl)-4-methoxybenzamide has a molecular weight of 1269.08 g/mol, XLogP of 7.30, 15 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-8-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethoxy]-N-(3,5-dichloro-4-pyridinyl)-4-methoxybenzamide is sourced from PubChem (CID 88970550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).