N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-(hydroxymethyl)anilino]ethylsulfanyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylacetamide

C61H91Cl2N3O16S — CID 118546729

About N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-(hydroxymethyl)anilino]ethylsulfanyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylacetamide

N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-(hydroxymethyl)anilino]ethylsulfanyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylacetamide (PubChem CID 118546729) has the molecular formula C61H91Cl2N3O16S and a molecular weight of 1225.38 g/mol. Its IUPAC name is N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-(hydroxymethyl)anilino]ethylsulfanyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-(hydroxymethyl)anilino]ethylsulfanyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylacetamide
• PubChem CID: 118546729
• Molecular Formula: C61H91Cl2N3O16S
• Molecular Weight: 1225.38 g/mol
• Exact Mass: 1223.55
• IUPAC Name: N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-(hydroxymethyl)anilino]ethylsulfanyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylacetamide
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)=O)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](SCCN(Cc3c(Cl)cncc3Cl)c3ccc(CO)c(OC4CCCC4)c3)C(=O)O[C@@]21C
• InChI: InChI=1S/C61H91Cl2N3O16S/c1-15-47-61(11)49(53(57(73)82-61)83-23-22-66(30-42-43(62)28-64-29-44(42)63)40-21-20-39(31-67)46(25-40)78-41-18-16-17-19-41)34(4)50(69)32(2)26-60(10,75-14)55(81-58-51(70)45(24-33(3)76-58)65(12)38(8)68)35(5)52(36(6)56(72)79-47)80-48-27-59(9,74-13)54(71)37(7)77-48/h20-21,25,28-29,32-37,41,45,47-49,51-55,58,67,70-71H,15-19,22-24,26-27,30-31H2,1-14H3/t32-,33-,34-,35+,36-,37+,45+,47-,48+,49+,51-,52+,53+,54+,55-,58+,59-,60-,61-/m1/s1
• InChIKey: WTWRYSHVLPRGRQ-KRLQIAMLSA-N
• XLogP: 8.50
• TPSA: 231.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.38
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-(hydroxymethyl)anilino]ethylsulfanyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylacetamide?

The IUPAC name of N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-(hydroxymethyl)anilino]ethylsulfanyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylacetamide (CID 118546729) is N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-(hydroxymethyl)anilino]ethylsulfanyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylacetamide.

What is the SMILES notation for N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-(hydroxymethyl)anilino]ethylsulfanyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylacetamide?

The canonical SMILES for N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-(hydroxymethyl)anilino]ethylsulfanyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylacetamide is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)=O)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](SCCN(Cc3c(Cl)cncc3Cl)c3ccc(CO)c(OC4CCCC4)c3)C(=O)O[C@@]21C.

What is the InChIKey of N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-(hydroxymethyl)anilino]ethylsulfanyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylacetamide?

The InChIKey is WTWRYSHVLPRGRQ-KRLQIAMLSA-N. The full InChI is InChI=1S/C61H91Cl2N3O16S/c1-15-47-61(11)49(53(57(73)82-61)83-23-22-66(30-42-43(62)28-64-29-44(42)63)40-21-20-39(31-67)46(25-40)78-41-18-16-17-19-41)34(4)50(69)32(2)26-60(10,75-14)55(81-58-51(70)45(24-33(3)76-58)65(12)38(8)68)35(5)52(36(6)56(72)79-47)80-48-27-59(9,74-13)54(71)37(7)77-48/h20-21,25,28-29,32-37,41,45,47-49,51-55,58,67,70-71H,15-19,22-24,26-27,30-31H2,1-14H3/t32-,33-,34-,35+,36-,37+,45+,47-,48+,49+,51-,52+,53+,54+,55-,58+,59-,60-,61-/m1/s1.

What are the key properties of N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-(hydroxymethyl)anilino]ethylsulfanyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylacetamide?

N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-(hydroxymethyl)anilino]ethylsulfanyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylacetamide has a molecular weight of 1225.38 g/mol, XLogP of 8.50, 18 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-(hydroxymethyl)anilino]ethylsulfanyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylacetamide is sourced from PubChem (CID 118546729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).