N-[2-[4-[(2S,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]methoxy]-3,4-dihydroxy-5-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butylsulfanyl]ethyl]-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide

C61H109N3O31S6 — CID 170942677

About N-[2-[4-[(2S,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]methoxy]-3,4-dihydroxy-5-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butylsulfanyl]ethyl]-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide

N-[2-[4-[(2S,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]methoxy]-3,4-dihydroxy-5-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butylsulfanyl]ethyl]-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide (PubChem CID 170942677) has the molecular formula C61H109N3O31S6 and a molecular weight of 1572.94 g/mol. Its IUPAC name is N-[2-[4-[(2S,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]methoxy]-3,4-dihydroxy-5-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butylsulfanyl]ethyl]-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[2-[4-[(2S,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]methoxy]-3,4-dihydroxy-5-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butylsulfanyl]ethyl]-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide
• PubChem CID: 170942677
• Molecular Formula: C61H109N3O31S6
• Molecular Weight: 1572.94 g/mol
• Exact Mass: 1571.54
• IUPAC Name: N-[2-[4-[(2S,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]methoxy]-3,4-dihydroxy-5-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butylsulfanyl]ethyl]-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide
• SMILES: CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3CCCCSCCNC(=O)CS[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@@H](O)[C@H](O)[C@H]2CCCCSCCNC(=O)CS[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@@H](O)[C@H](O)[C@H]1CCCCSCCNC(=O)CS[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O
• InChI: InChI=1S/C61H109N3O31S6/c1-87-56-29(8-2-5-14-96-17-11-62-38(69)26-99-59-53(84)50(81)45(76)33(21-66)93-59)41(72)48(79)36(91-56)24-89-58-31(10-4-7-16-98-19-13-64-40(71)28-101-61-55(86)52(83)47(78)35(23-68)95-61)43(74)49(80)37(92-58)25-88-57-30(42(73)44(75)32(20-65)90-57)9-3-6-15-97-18-12-63-39(70)27-100-60-54(85)51(82)46(77)34(22-67)94-60/h29-37,41-61,65-68,72-86H,2-28H2,1H3,(H,62,69)(H,63,70)(H,64,71)/t29-,30-,31-,32-,33?,34?,35?,36-,37-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50+,51+,52+,53?,54?,55?,56+,57+,58+,59-,60-,61-/m1/s1
• InChIKey: CSQLFADNQCPGLY-HBZJHZONSA-N
• XLogP: -7.49
• TPSA: 554.74 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 37
• Rotatable Bonds: 44
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1572.94
LogP ≤ 5	-7.49
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2S,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]methoxy]-3,4-dihydroxy-5-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butylsulfanyl]ethyl]-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide?

The IUPAC name of N-[2-[4-[(2S,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]methoxy]-3,4-dihydroxy-5-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butylsulfanyl]ethyl]-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide (CID 170942677) is N-[2-[4-[(2S,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]methoxy]-3,4-dihydroxy-5-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butylsulfanyl]ethyl]-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide.

What is the SMILES notation for N-[2-[4-[(2S,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]methoxy]-3,4-dihydroxy-5-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butylsulfanyl]ethyl]-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide?

The canonical SMILES for N-[2-[4-[(2S,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]methoxy]-3,4-dihydroxy-5-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butylsulfanyl]ethyl]-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide is CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3CCCCSCCNC(=O)CS[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@@H](O)[C@H](O)[C@H]2CCCCSCCNC(=O)CS[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@@H](O)[C@H](O)[C@H]1CCCCSCCNC(=O)CS[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O.

What is the InChIKey of N-[2-[4-[(2S,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]methoxy]-3,4-dihydroxy-5-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butylsulfanyl]ethyl]-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide?

The InChIKey is CSQLFADNQCPGLY-HBZJHZONSA-N. The full InChI is InChI=1S/C61H109N3O31S6/c1-87-56-29(8-2-5-14-96-17-11-62-38(69)26-99-59-53(84)50(81)45(76)33(21-66)93-59)41(72)48(79)36(91-56)24-89-58-31(10-4-7-16-98-19-13-64-40(71)28-101-61-55(86)52(83)47(78)35(23-68)95-61)43(74)49(80)37(92-58)25-88-57-30(42(73)44(75)32(20-65)90-57)9-3-6-15-97-18-12-63-39(70)27-100-60-54(85)51(82)46(77)34(22-67)94-60/h29-37,41-61,65-68,72-86H,2-28H2,1H3,(H,62,69)(H,63,70)(H,64,71)/t29-,30-,31-,32-,33?,34?,35?,36-,37-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50+,51+,52+,53?,54?,55?,56+,57+,58+,59-,60-,61-/m1/s1.

What are the key properties of N-[2-[4-[(2S,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]methoxy]-3,4-dihydroxy-5-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butylsulfanyl]ethyl]-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide?

N-[2-[4-[(2S,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]methoxy]-3,4-dihydroxy-5-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butylsulfanyl]ethyl]-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide has a molecular weight of 1572.94 g/mol, XLogP of -7.49, 44 rotatable bonds, 22 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(2S,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]methoxy]-3,4-dihydroxy-5-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butylsulfanyl]ethyl]-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide is sourced from PubChem (CID 170942677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).