2-[3-[[(1S,2R,6S,7S,8R,11R,13R,14R,15S)-8-[(6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S)-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-15-yl]sulfanyl]propyl]-3,4-dimethoxy-N-pyridin-4-ylbenzamide

C57H87N3O15S — CID 90084176

About 2-[3-[[(1S,2R,6S,7S,8R,11R,13R,14R,15S)-8-[(6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S)-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-15-yl]sulfanyl]propyl]-3,4-dimethoxy-N-pyridin-4-ylbenzamide

2-[3-[[(1S,2R,6S,7S,8R,11R,13R,14R,15S)-8-[(6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S)-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-15-yl]sulfanyl]propyl]-3,4-dimethoxy-N-pyridin-4-ylbenzamide (PubChem CID 90084176) has the molecular formula C57H87N3O15S and a molecular weight of 1086.40 g/mol. Its IUPAC name is 2-[3-[[(1S,2R,6S,7S,8R,11R,13R,14R,15S)-8-[(6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S)-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-15-yl]sulfanyl]propyl]-3,4-dimethoxy-N-pyridin-4-ylbenzamide.

Molecular Properties

• Compound Name: 2-[3-[[(1S,2R,6S,7S,8R,11R,13R,14R,15S)-8-[(6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S)-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-15-yl]sulfanyl]propyl]-3,4-dimethoxy-N-pyridin-4-ylbenzamide
• PubChem CID: 90084176
• Molecular Formula: C57H87N3O15S
• Molecular Weight: 1086.40 g/mol
• Exact Mass: 1085.59
• IUPAC Name: 2-[3-[[(1S,2R,6S,7S,8R,11R,13R,14R,15S)-8-[(6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S)-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-15-yl]sulfanyl]propyl]-3,4-dimethoxy-N-pyridin-4-ylbenzamide
• SMILES: CC[C@H]1OC(=O)C(C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)[C@H](C)[C@@H](OC2CC(N(C)C)C[C@@H](C)O2)C(C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](SCCCc3c(C(=O)Nc4ccncc4)ccc(OC)c3OC)C(=O)O[C@@]21C
• InChI: InChI=1S/C57H87N3O15S/c1-17-42-57(10)45(49(54(65)75-57)76-26-18-19-39-40(20-21-41(66-13)48(39)67-14)52(63)59-37-22-24-58-25-23-37)33(4)46(61)31(2)29-56(9,69-16)51(74-43-28-38(60(11)12)27-32(3)70-43)34(5)47(35(6)53(64)72-42)73-44-30-55(8,68-15)50(62)36(7)71-44/h20-25,31-36,38,42-45,47,49-51,62H,17-19,26-30H2,1-16H3,(H,58,59,63)/t31-,32-,33-,34+,35?,36?,38?,42-,43?,44+,45+,47+,49+,50+,51-,55-,56?,57-/m1/s1
• InChIKey: SVHWAYYWANFLOZ-AVWZMVBXSA-N
• XLogP: 7.69
• TPSA: 208.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.40
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1S,2R,6S,7S,8R,11R,13R,14R,15S)-8-[(6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S)-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-15-yl]sulfanyl]propyl]-3,4-dimethoxy-N-pyridin-4-ylbenzamide?

The IUPAC name of 2-[3-[[(1S,2R,6S,7S,8R,11R,13R,14R,15S)-8-[(6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S)-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-15-yl]sulfanyl]propyl]-3,4-dimethoxy-N-pyridin-4-ylbenzamide (CID 90084176) is 2-[3-[[(1S,2R,6S,7S,8R,11R,13R,14R,15S)-8-[(6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S)-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-15-yl]sulfanyl]propyl]-3,4-dimethoxy-N-pyridin-4-ylbenzamide.

What is the SMILES notation for 2-[3-[[(1S,2R,6S,7S,8R,11R,13R,14R,15S)-8-[(6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S)-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-15-yl]sulfanyl]propyl]-3,4-dimethoxy-N-pyridin-4-ylbenzamide?

The canonical SMILES for 2-[3-[[(1S,2R,6S,7S,8R,11R,13R,14R,15S)-8-[(6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S)-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-15-yl]sulfanyl]propyl]-3,4-dimethoxy-N-pyridin-4-ylbenzamide is CC[C@H]1OC(=O)C(C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)[C@H](C)[C@@H](OC2CC(N(C)C)C[C@@H](C)O2)C(C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](SCCCc3c(C(=O)Nc4ccncc4)ccc(OC)c3OC)C(=O)O[C@@]21C.

What is the InChIKey of 2-[3-[[(1S,2R,6S,7S,8R,11R,13R,14R,15S)-8-[(6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S)-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-15-yl]sulfanyl]propyl]-3,4-dimethoxy-N-pyridin-4-ylbenzamide?

The InChIKey is SVHWAYYWANFLOZ-AVWZMVBXSA-N. The full InChI is InChI=1S/C57H87N3O15S/c1-17-42-57(10)45(49(54(65)75-57)76-26-18-19-39-40(20-21-41(66-13)48(39)67-14)52(63)59-37-22-24-58-25-23-37)33(4)46(61)31(2)29-56(9,69-16)51(74-43-28-38(60(11)12)27-32(3)70-43)34(5)47(35(6)53(64)72-42)73-44-30-55(8,68-15)50(62)36(7)71-44/h20-25,31-36,38,42-45,47,49-51,62H,17-19,26-30H2,1-16H3,(H,58,59,63)/t31-,32-,33-,34+,35?,36?,38?,42-,43?,44+,45+,47+,49+,50+,51-,55-,56?,57-/m1/s1.

What are the key properties of 2-[3-[[(1S,2R,6S,7S,8R,11R,13R,14R,15S)-8-[(6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S)-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-15-yl]sulfanyl]propyl]-3,4-dimethoxy-N-pyridin-4-ylbenzamide?

2-[3-[[(1S,2R,6S,7S,8R,11R,13R,14R,15S)-8-[(6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S)-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-15-yl]sulfanyl]propyl]-3,4-dimethoxy-N-pyridin-4-ylbenzamide has a molecular weight of 1086.40 g/mol, XLogP of 7.69, 17 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(1S,2R,6S,7S,8R,11R,13R,14R,15S)-8-[(6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S)-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-15-yl]sulfanyl]propyl]-3,4-dimethoxy-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 90084176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).