S-[4-[3-[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate

C91H163NO20S — CID 58311885

About S-[4-[3-[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate

S-[4-[3-[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate (PubChem CID 58311885) has the molecular formula C91H163NO20S and a molecular weight of 1623.36 g/mol. Its IUPAC name is S-[4-[3-[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate.

Molecular Properties

• Compound Name: S-[4-[3-[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate
• PubChem CID: 58311885
• Molecular Formula: C91H163NO20S
• Molecular Weight: 1623.36 g/mol
• Exact Mass: 1622.15
• IUPAC Name: S-[4-[3-[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate
• SMILES: CCC1O[C@@H](OCC2O[C@@H](OCC3O[C@@H](OCC4O[C@@H](OCC5O[C@@H](OCC6O[C@@H](OCC7O[C@@H](OCC8O[C@@H](OCC9O[C@@H](OCCCNC(=O)CCCSC(C)=O)C(C)[C@@H](C)[C@H]9C)C(C)[C@@H](C)[C@H]8C)C(C)[C@@H](C)[C@H]7C)C(C)[C@@H](C)[C@H]6C)C(C)[C@@H](C)[C@H]5C)C(C)[C@@H](C)[C@H]4C)C(C)[C@@H](C)[C@H]3C)C(C)[C@@H](C)[C@H]2C)C(C)[C@@H](C)[C@H]1C
• InChI: InChI=1S/C91H163NO20S/c1-30-73-54(11)45(2)64(21)84(104-73)96-38-75-56(13)47(4)66(23)86(106-75)98-40-77-58(15)49(6)68(25)88(108-77)100-42-79-60(17)51(8)70(27)90(110-79)102-44-81-62(19)53(10)71(28)91(112-81)103-43-80-61(18)52(9)69(26)89(111-80)101-41-78-59(16)50(7)67(24)87(109-78)99-39-76-57(14)48(5)65(22)85(107-76)97-37-74-55(12)46(3)63(20)83(105-74)95-35-32-34-92-82(94)33-31-36-113-72(29)93/h45-71,73-81,83-91H,30-44H2,1-29H3,(H,92,94)/t45-,46-,47-,48-,49-,50-,51-,52-,53-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63?,64?,65?,66?,67?,68?,69?,70?,71?,73?,74?,75?,76?,77?,78?,79?,80?,81?,83+,84+,85+,86+,87+,88+,89+,90+,91+/m0/s1
• InChIKey: YNFDJPCCMPWOKC-NFTHFBSWSA-N
• XLogP: 16.81
• TPSA: 212.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 34
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1623.36
LogP ≤ 5	16.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[4-[3-[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate?

The IUPAC name of S-[4-[3-[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate (CID 58311885) is S-[4-[3-[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate.

What is the SMILES notation for S-[4-[3-[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate?

The canonical SMILES for S-[4-[3-[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate is CCC1O[C@@H](OCC2O[C@@H](OCC3O[C@@H](OCC4O[C@@H](OCC5O[C@@H](OCC6O[C@@H](OCC7O[C@@H](OCC8O[C@@H](OCC9O[C@@H](OCCCNC(=O)CCCSC(C)=O)C(C)[C@@H](C)[C@H]9C)C(C)[C@@H](C)[C@H]8C)C(C)[C@@H](C)[C@H]7C)C(C)[C@@H](C)[C@H]6C)C(C)[C@@H](C)[C@H]5C)C(C)[C@@H](C)[C@H]4C)C(C)[C@@H](C)[C@H]3C)C(C)[C@@H](C)[C@H]2C)C(C)[C@@H](C)[C@H]1C.

What is the InChIKey of S-[4-[3-[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate?

The InChIKey is YNFDJPCCMPWOKC-NFTHFBSWSA-N. The full InChI is InChI=1S/C91H163NO20S/c1-30-73-54(11)45(2)64(21)84(104-73)96-38-75-56(13)47(4)66(23)86(106-75)98-40-77-58(15)49(6)68(25)88(108-77)100-42-79-60(17)51(8)70(27)90(110-79)102-44-81-62(19)53(10)71(28)91(112-81)103-43-80-61(18)52(9)69(26)89(111-80)101-41-78-59(16)50(7)67(24)87(109-78)99-39-76-57(14)48(5)65(22)85(107-76)97-37-74-55(12)46(3)63(20)83(105-74)95-35-32-34-92-82(94)33-31-36-113-72(29)93/h45-71,73-81,83-91H,30-44H2,1-29H3,(H,92,94)/t45-,46-,47-,48-,49-,50-,51-,52-,53-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63?,64?,65?,66?,67?,68?,69?,70?,71?,73?,74?,75?,76?,77?,78?,79?,80?,81?,83+,84+,85+,86+,87+,88+,89+,90+,91+/m0/s1.

What are the key properties of S-[4-[3-[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate?

S-[4-[3-[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate has a molecular weight of 1623.36 g/mol, XLogP of 16.81, 34 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for S-[4-[3-[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate is sourced from PubChem (CID 58311885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).