S-[2-[3-[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-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]oxypropylamino]-2-oxoethyl] ethanethioate

C53H95NO12S — CID 123461505

About S-[2-[3-[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-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]oxypropylamino]-2-oxoethyl] ethanethioate

S-[2-[3-[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-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]oxypropylamino]-2-oxoethyl] ethanethioate (PubChem CID 123461505) has the molecular formula C53H95NO12S and a molecular weight of 970.40 g/mol. Its IUPAC name is S-[2-[3-[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-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]oxypropylamino]-2-oxoethyl] ethanethioate.

Molecular Properties

• Compound Name: S-[2-[3-[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-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]oxypropylamino]-2-oxoethyl] ethanethioate
• PubChem CID: 123461505
• Molecular Formula: C53H95NO12S
• Molecular Weight: 970.40 g/mol
• Exact Mass: 969.66
• IUPAC Name: S-[2-[3-[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-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]oxypropylamino]-2-oxoethyl] ethanethioate
• SMILES: CCC1O[C@@H](OCC2O[C@@H](OCC3O[C@@H](OCC4O[C@@H](OCC5O[C@@H](OCCCNC(=O)CSC(C)=O)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/C53H95NO12S/c1-18-43-32(7)27(2)38(13)50(62-43)58-23-45-34(9)29(4)40(15)52(64-45)60-25-47-36(11)31(6)41(16)53(66-47)61-24-46-35(10)30(5)39(14)51(65-46)59-22-44-33(8)28(3)37(12)49(63-44)57-21-19-20-54-48(56)26-67-42(17)55/h27-41,43-47,49-53H,18-26H2,1-17H3,(H,54,56)/t27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37?,38?,39?,40?,41?,43?,44?,45?,46?,47?,49+,50+,51+,52+,53+/m0/s1
• InChIKey: YSASBUGQPSWRRC-WYIOBMDESA-N
• XLogP: 9.43
• TPSA: 138.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.40
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-[2-[3-[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-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]oxypropylamino]-2-oxoethyl] ethanethioate?

The IUPAC name of S-[2-[3-[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-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]oxypropylamino]-2-oxoethyl] ethanethioate (CID 123461505) is S-[2-[3-[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-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]oxypropylamino]-2-oxoethyl] ethanethioate.

What is the SMILES notation for S-[2-[3-[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-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]oxypropylamino]-2-oxoethyl] ethanethioate?

The canonical SMILES for S-[2-[3-[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-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]oxypropylamino]-2-oxoethyl] ethanethioate is CCC1O[C@@H](OCC2O[C@@H](OCC3O[C@@H](OCC4O[C@@H](OCC5O[C@@H](OCCCNC(=O)CSC(C)=O)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-[2-[3-[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-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]oxypropylamino]-2-oxoethyl] ethanethioate?

The InChIKey is YSASBUGQPSWRRC-WYIOBMDESA-N. The full InChI is InChI=1S/C53H95NO12S/c1-18-43-32(7)27(2)38(13)50(62-43)58-23-45-34(9)29(4)40(15)52(64-45)60-25-47-36(11)31(6)41(16)53(66-47)61-24-46-35(10)30(5)39(14)51(65-46)59-22-44-33(8)28(3)37(12)49(63-44)57-21-19-20-54-48(56)26-67-42(17)55/h27-41,43-47,49-53H,18-26H2,1-17H3,(H,54,56)/t27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37?,38?,39?,40?,41?,43?,44?,45?,46?,47?,49+,50+,51+,52+,53+/m0/s1.

What are the key properties of S-[2-[3-[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-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]oxypropylamino]-2-oxoethyl] ethanethioate?

S-[2-[3-[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-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]oxypropylamino]-2-oxoethyl] ethanethioate has a molecular weight of 970.40 g/mol, XLogP of 9.43, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[3-[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-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]oxypropylamino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 123461505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).