N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(hydroxymethyl)phenoxy]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-methylmorpholine-4-carboxamide

C60H87Cl2N3O18S — CID 148591786

About N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(hydroxymethyl)phenoxy]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-methylmorpholine-4-carboxamide

N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(hydroxymethyl)phenoxy]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-methylmorpholine-4-carboxamide (PubChem CID 148591786) has the molecular formula C60H87Cl2N3O18S and a molecular weight of 1241.33 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-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(hydroxymethyl)phenoxy]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-methylmorpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(hydroxymethyl)phenoxy]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-methylmorpholine-4-carboxamide
• PubChem CID: 148591786
• Molecular Formula: C60H87Cl2N3O18S
• Molecular Weight: 1241.33 g/mol
• Exact Mass: 1239.51
• IUPAC Name: N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(hydroxymethyl)phenoxy]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-methylmorpholine-4-carboxamide
• 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(=O)N3CCOCC3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](SCCOc3cc(C(=O)Cc4c(Cl)cncc4Cl)ccc3CO)C(=O)O[C@@]21C
• InChI: InChI=1S/C60H87Cl2N3O18S/c1-14-45-60(10)47(51(55(72)83-60)84-22-21-77-44-24-37(15-16-38(44)30-66)43(67)25-39-40(61)28-63-29-41(39)62)33(4)48(68)31(2)26-59(9,75-13)53(82-56-49(69)42(23-32(3)78-56)64(11)57(73)65-17-19-76-20-18-65)34(5)50(35(6)54(71)80-45)81-46-27-58(8,74-12)52(70)36(7)79-46/h15-16,24,28-29,31-36,42,45-47,49-53,56,66,69-70H,14,17-23,25-27,30H2,1-13H3/t31-,32-,33-,34+,35-,36+,42+,45-,46+,47+,49-,50+,51+,52+,53-,56+,58-,59-,60-/m1/s1
• InChIKey: NAUCXHUAACSZRK-NYDZKIAJSA-N
• XLogP: 6.88
• TPSA: 257.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1241.33
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(hydroxymethyl)phenoxy]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-methylmorpholine-4-carboxamide?

The IUPAC name of N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(hydroxymethyl)phenoxy]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-methylmorpholine-4-carboxamide (CID 148591786) is N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(hydroxymethyl)phenoxy]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-methylmorpholine-4-carboxamide.

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-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(hydroxymethyl)phenoxy]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-methylmorpholine-4-carboxamide?

The canonical SMILES for N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(hydroxymethyl)phenoxy]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-methylmorpholine-4-carboxamide 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(=O)N3CCOCC3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](SCCOc3cc(C(=O)Cc4c(Cl)cncc4Cl)ccc3CO)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-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(hydroxymethyl)phenoxy]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-methylmorpholine-4-carboxamide?

The InChIKey is NAUCXHUAACSZRK-NYDZKIAJSA-N. The full InChI is InChI=1S/C60H87Cl2N3O18S/c1-14-45-60(10)47(51(55(72)83-60)84-22-21-77-44-24-37(15-16-38(44)30-66)43(67)25-39-40(61)28-63-29-41(39)62)33(4)48(68)31(2)26-59(9,75-13)53(82-56-49(69)42(23-32(3)78-56)64(11)57(73)65-17-19-76-20-18-65)34(5)50(35(6)54(71)80-45)81-46-27-58(8,74-12)52(70)36(7)79-46/h15-16,24,28-29,31-36,42,45-47,49-53,56,66,69-70H,14,17-23,25-27,30H2,1-13H3/t31-,32-,33-,34+,35-,36+,42+,45-,46+,47+,49-,50+,51+,52+,53-,56+,58-,59-,60-/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-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(hydroxymethyl)phenoxy]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-methylmorpholine-4-carboxamide?

N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(hydroxymethyl)phenoxy]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-methylmorpholine-4-carboxamide has a molecular weight of 1241.33 g/mol, XLogP of 6.88, 17 rotatable bonds, 3 hydrogen bond donors, and 20 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-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(hydroxymethyl)phenoxy]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-methylmorpholine-4-carboxamide is sourced from PubChem (CID 148591786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).