S-[4-[3-[(2R,4R,5S)-3-acetamido-6-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate;N-[3-[(2R,4R,5S)-3-amino-6-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyl]-4-methylsulfanylbutanamide;(2R,4S,5S)-2-butoxy-6-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxane;S-[4-[3-[(2R,4S,5S)-6-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate

C97H178N6O33S3 — CID 159920218

About S-[4-[3-[(2R,4R,5S)-3-acetamido-6-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate;N-[3-[(2R,4R,5S)-3-amino-6-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyl]-4-methylsulfanylbutanamide;(2R,4S,5S)-2-butoxy-6-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxane;S-[4-[3-[(2R,4S,5S)-6-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate

S-[4-[3-[(2R,4R,5S)-3-acetamido-6-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate;N-[3-[(2R,4R,5S)-3-amino-6-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyl]-4-methylsulfanylbutanamide;(2R,4S,5S)-2-butoxy-6-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxane;S-[4-[3-[(2R,4S,5S)-6-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate (PubChem CID 159920218) has the molecular formula C97H178N6O33S3 and a molecular weight of 2052.70 g/mol. Its IUPAC name is S-[4-[3-[(2R,4R,5S)-3-acetamido-6-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate;N-[3-[(2R,4R,5S)-3-amino-6-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyl]-4-methylsulfanylbutanamide;(2R,4S,5S)-2-butoxy-6-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxane;S-[4-[3-[(2R,4S,5S)-6-[[(2R,4S,5S)-6-ethyl-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,4R,5S)-3-acetamido-6-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate;N-[3-[(2R,4R,5S)-3-amino-6-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyl]-4-methylsulfanylbutanamide;(2R,4S,5S)-2-butoxy-6-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxane;S-[4-[3-[(2R,4S,5S)-6-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate
• PubChem CID: 159920218
• Molecular Formula: C97H178N6O33S3
• Molecular Weight: 2052.70 g/mol
• Exact Mass: 2051.16
• IUPAC Name: S-[4-[3-[(2R,4R,5S)-3-acetamido-6-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate;N-[3-[(2R,4R,5S)-3-amino-6-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyl]-4-methylsulfanylbutanamide;(2R,4S,5S)-2-butoxy-6-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxane;S-[4-[3-[(2R,4S,5S)-6-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate
• SMILES: CC(=O)NC1[C@H](OCC2O[C@@H](OCCCNC(=O)CCCSC(C)=O)C(NC(C)=O)[C@@H](O)[C@@H]2O)OC(CO)[C@@H](O)[C@@H]1O.CCC1O[C@@H](OCC2O[C@@H](OCCCNC(=O)CCCSC(C)=O)C(C)[C@@H](C)[C@@H]2C)C(C)[C@@H](C)[C@@H]1C.CCCCO[C@@H]1OC(CO[C@@H]2OC(CC)[C@@H](C)[C@H](C)C2C)[C@@H](C)[C@H](C)C1C.CSCCCC(=O)NCCCO[C@@H]1OC(CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2C)[C@@H](O)[C@H](O)C1N
• InChI: InChI=1S/C28H51NO6S.C25H43N3O13S.C23H44O4.C21H40N2O10S/c1-9-24-19(4)17(2)22(7)28(34-24)33-16-25-20(5)18(3)21(6)27(35-25)32-14-11-13-29-26(31)12-10-15-36-23(8)30;1-12(30)27-18-23(37)21(35)16(11-39-25-19(28-13(2)31)22(36)20(34)15(10-29)40-25)41-24(18)38-8-5-7-26-17(33)6-4-9-42-14(3)32;1-9-11-12-24-22-18(7)15(4)17(6)21(27-22)13-25-23-19(8)14(3)16(5)20(10-2)26-23;1-11-16(26)17(27)12(9-24)32-20(11)31-10-13-18(28)19(29)15(22)21(33-13)30-7-4-6-23-14(25)5-3-8-34-2/h17-22,24-25,27-28H,9-16H2,1-8H3,(H,29,31);15-16,18-25,29,34-37H,4-11H2,1-3H3,(H,26,33)(H,27,30)(H,28,31);14-23H,9-13H2,1-8H3;11-13,15-21,24,26-29H,3-10,22H2,1-2H3,(H,23,25)/t17-,18-,19-,20-,21?,22?,24?,25?,27+,28+;15?,16?,18?,19?,20-,21-,22-,23-,24-,25-;14-,15-,16-,17-,18?,19?,20?,21?,22+,23+;11?,12?,13?,15?,16-,17-,18-,19-,20-,21-/m0101/s1
• InChIKey: NYHMDDZYWRGCCI-KJJUVKFRSA-N
• XLogP: 4.76
• TPSA: 555.64 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 37
• Rotatable Bonds: 49
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2052.70
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	37

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,4R,5S)-3-acetamido-6-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate;N-[3-[(2R,4R,5S)-3-amino-6-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyl]-4-methylsulfanylbutanamide;(2R,4S,5S)-2-butoxy-6-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxane;S-[4-[3-[(2R,4S,5S)-6-[[(2R,4S,5S)-6-ethyl-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,4R,5S)-3-acetamido-6-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate;N-[3-[(2R,4R,5S)-3-amino-6-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyl]-4-methylsulfanylbutanamide;(2R,4S,5S)-2-butoxy-6-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxane;S-[4-[3-[(2R,4S,5S)-6-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate (CID 159920218) is S-[4-[3-[(2R,4R,5S)-3-acetamido-6-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate;N-[3-[(2R,4R,5S)-3-amino-6-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyl]-4-methylsulfanylbutanamide;(2R,4S,5S)-2-butoxy-6-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxane;S-[4-[3-[(2R,4S,5S)-6-[[(2R,4S,5S)-6-ethyl-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,4R,5S)-3-acetamido-6-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate;N-[3-[(2R,4R,5S)-3-amino-6-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyl]-4-methylsulfanylbutanamide;(2R,4S,5S)-2-butoxy-6-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxane;S-[4-[3-[(2R,4S,5S)-6-[[(2R,4S,5S)-6-ethyl-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,4R,5S)-3-acetamido-6-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate;N-[3-[(2R,4R,5S)-3-amino-6-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyl]-4-methylsulfanylbutanamide;(2R,4S,5S)-2-butoxy-6-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxane;S-[4-[3-[(2R,4S,5S)-6-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate is CC(=O)NC1[C@H](OCC2O[C@@H](OCCCNC(=O)CCCSC(C)=O)C(NC(C)=O)[C@@H](O)[C@@H]2O)OC(CO)[C@@H](O)[C@@H]1O.CCC1O[C@@H](OCC2O[C@@H](OCCCNC(=O)CCCSC(C)=O)C(C)[C@@H](C)[C@@H]2C)C(C)[C@@H](C)[C@@H]1C.CCCCO[C@@H]1OC(CO[C@@H]2OC(CC)[C@@H](C)[C@H](C)C2C)[C@@H](C)[C@H](C)C1C.CSCCCC(=O)NCCCO[C@@H]1OC(CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2C)[C@@H](O)[C@H](O)C1N.

What is the InChIKey of S-[4-[3-[(2R,4R,5S)-3-acetamido-6-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate;N-[3-[(2R,4R,5S)-3-amino-6-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyl]-4-methylsulfanylbutanamide;(2R,4S,5S)-2-butoxy-6-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxane;S-[4-[3-[(2R,4S,5S)-6-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate?

The InChIKey is NYHMDDZYWRGCCI-KJJUVKFRSA-N. The full InChI is InChI=1S/C28H51NO6S.C25H43N3O13S.C23H44O4.C21H40N2O10S/c1-9-24-19(4)17(2)22(7)28(34-24)33-16-25-20(5)18(3)21(6)27(35-25)32-14-11-13-29-26(31)12-10-15-36-23(8)30;1-12(30)27-18-23(37)21(35)16(11-39-25-19(28-13(2)31)22(36)20(34)15(10-29)40-25)41-24(18)38-8-5-7-26-17(33)6-4-9-42-14(3)32;1-9-11-12-24-22-18(7)15(4)17(6)21(27-22)13-25-23-19(8)14(3)16(5)20(10-2)26-23;1-11-16(26)17(27)12(9-24)32-20(11)31-10-13-18(28)19(29)15(22)21(33-13)30-7-4-6-23-14(25)5-3-8-34-2/h17-22,24-25,27-28H,9-16H2,1-8H3,(H,29,31);15-16,18-25,29,34-37H,4-11H2,1-3H3,(H,26,33)(H,27,30)(H,28,31);14-23H,9-13H2,1-8H3;11-13,15-21,24,26-29H,3-10,22H2,1-2H3,(H,23,25)/t17-,18-,19-,20-,21?,22?,24?,25?,27+,28+;15?,16?,18?,19?,20-,21-,22-,23-,24-,25-;14-,15-,16-,17-,18?,19?,20?,21?,22+,23+;11?,12?,13?,15?,16-,17-,18-,19-,20-,21-/m0101/s1.

What are the key properties of S-[4-[3-[(2R,4R,5S)-3-acetamido-6-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate;N-[3-[(2R,4R,5S)-3-amino-6-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyl]-4-methylsulfanylbutanamide;(2R,4S,5S)-2-butoxy-6-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxane;S-[4-[3-[(2R,4S,5S)-6-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate?

S-[4-[3-[(2R,4R,5S)-3-acetamido-6-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate;N-[3-[(2R,4R,5S)-3-amino-6-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyl]-4-methylsulfanylbutanamide;(2R,4S,5S)-2-butoxy-6-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxane;S-[4-[3-[(2R,4S,5S)-6-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate has a molecular weight of 2052.70 g/mol, XLogP of 4.76, 49 rotatable bonds, 16 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for S-[4-[3-[(2R,4R,5S)-3-acetamido-6-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate;N-[3-[(2R,4R,5S)-3-amino-6-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyl]-4-methylsulfanylbutanamide;(2R,4S,5S)-2-butoxy-6-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxane;S-[4-[3-[(2R,4S,5S)-6-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate is sourced from PubChem (CID 159920218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).