N-[(2S,5S,6R)-5-[[(2R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[[3-[[(2S,3S,5S)-5-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropyl]disulfanyl]propanamide

C46H82N4O20S2 — CID 88902866

About N-[(2S,5S,6R)-5-[[(2R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[[3-[[(2S,3S,5S)-5-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropyl]disulfanyl]propanamide

N-[(2S,5S,6R)-5-[[(2R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[[3-[[(2S,3S,5S)-5-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropyl]disulfanyl]propanamide (PubChem CID 88902866) has the molecular formula C46H82N4O20S2 and a molecular weight of 1075.30 g/mol. Its IUPAC name is N-[(2S,5S,6R)-5-[[(2R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[[3-[[(2S,3S,5S)-5-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropyl]disulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[(2S,5S,6R)-5-[[(2R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[[3-[[(2S,3S,5S)-5-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropyl]disulfanyl]propanamide
• PubChem CID: 88902866
• Molecular Formula: C46H82N4O20S2
• Molecular Weight: 1075.30 g/mol
• Exact Mass: 1074.50
• IUPAC Name: N-[(2S,5S,6R)-5-[[(2R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[[3-[[(2S,3S,5S)-5-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropyl]disulfanyl]propanamide
• SMILES: CC[C@@H]1O[C@@H](CO)[C@@H](COC[C@@H]2OC(CO)[C@@H](COC)C(O)C2NC(C)=O)C(O)C1NC(=O)CCSSCCC(=O)N[C@H]1C(O)[C@H](COC[C@@H]2OC(CO)[C@@H](COC)[C@@H](O)C2NC(C)=O)C(CO)O[C@H]1CC
• InChI: InChI=1S/C46H82N4O20S2/c1-7-29-39(45(61)27(33(15-53)67-29)19-65-21-35-41(47-23(3)55)43(59)25(17-63-5)31(13-51)69-35)49-37(57)9-11-71-72-12-10-38(58)50-40-30(8-2)68-34(16-54)28(46(40)62)20-66-22-36-42(48-24(4)56)44(60)26(18-64-6)32(14-52)70-36/h25-36,39-46,51-54,59-62H,7-22H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t25-,26-,27-,28-,29+,30+,31?,32?,33+,34?,35+,36+,39?,40-,41?,42?,43?,44-,45?,46?/m1/s1
• InChIKey: WJQQXCWECMWEOV-KGYNHMEJSA-N
• XLogP: -3.78
• TPSA: 352.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 29
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.30
LogP ≤ 5	-3.78
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,5S,6R)-5-[[(2R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[[3-[[(2S,3S,5S)-5-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropyl]disulfanyl]propanamide?

The IUPAC name of N-[(2S,5S,6R)-5-[[(2R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[[3-[[(2S,3S,5S)-5-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropyl]disulfanyl]propanamide (CID 88902866) is N-[(2S,5S,6R)-5-[[(2R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[[3-[[(2S,3S,5S)-5-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropyl]disulfanyl]propanamide.

What is the SMILES notation for N-[(2S,5S,6R)-5-[[(2R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[[3-[[(2S,3S,5S)-5-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropyl]disulfanyl]propanamide?

The canonical SMILES for N-[(2S,5S,6R)-5-[[(2R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[[3-[[(2S,3S,5S)-5-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropyl]disulfanyl]propanamide is CC[C@@H]1O[C@@H](CO)[C@@H](COC[C@@H]2OC(CO)[C@@H](COC)C(O)C2NC(C)=O)C(O)C1NC(=O)CCSSCCC(=O)N[C@H]1C(O)[C@H](COC[C@@H]2OC(CO)[C@@H](COC)[C@@H](O)C2NC(C)=O)C(CO)O[C@H]1CC.

What is the InChIKey of N-[(2S,5S,6R)-5-[[(2R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[[3-[[(2S,3S,5S)-5-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropyl]disulfanyl]propanamide?

The InChIKey is WJQQXCWECMWEOV-KGYNHMEJSA-N. The full InChI is InChI=1S/C46H82N4O20S2/c1-7-29-39(45(61)27(33(15-53)67-29)19-65-21-35-41(47-23(3)55)43(59)25(17-63-5)31(13-51)69-35)49-37(57)9-11-71-72-12-10-38(58)50-40-30(8-2)68-34(16-54)28(46(40)62)20-66-22-36-42(48-24(4)56)44(60)26(18-64-6)32(14-52)70-36/h25-36,39-46,51-54,59-62H,7-22H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t25-,26-,27-,28-,29+,30+,31?,32?,33+,34?,35+,36+,39?,40-,41?,42?,43?,44-,45?,46?/m1/s1.

What are the key properties of N-[(2S,5S,6R)-5-[[(2R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[[3-[[(2S,3S,5S)-5-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropyl]disulfanyl]propanamide?

N-[(2S,5S,6R)-5-[[(2R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[[3-[[(2S,3S,5S)-5-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropyl]disulfanyl]propanamide has a molecular weight of 1075.30 g/mol, XLogP of -3.78, 29 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,5S,6R)-5-[[(2R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[[3-[[(2S,3S,5S)-5-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropyl]disulfanyl]propanamide is sourced from PubChem (CID 88902866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).