(2S,5R)-2-[(2R,5S)-2-[(2S,5R)-3-acetamido-2-[(2R,5S)-2-[(3R,6S)-6-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[5-(3-sulfanylpropanoylamino)pentoxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C51H87N3O36S — CID 131980825

About (2S,5R)-2-[(2R,5S)-2-[(2S,5R)-3-acetamido-2-[(2R,5S)-2-[(3R,6S)-6-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[5-(3-sulfanylpropanoylamino)pentoxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,5R)-2-[(2R,5S)-2-[(2S,5R)-3-acetamido-2-[(2R,5S)-2-[(3R,6S)-6-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[5-(3-sulfanylpropanoylamino)pentoxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 131980825) has the molecular formula C51H87N3O36S and a molecular weight of 1350.31 g/mol. Its IUPAC name is (2S,5R)-2-[(2R,5S)-2-[(2S,5R)-3-acetamido-2-[(2R,5S)-2-[(3R,6S)-6-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[5-(3-sulfanylpropanoylamino)pentoxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R)-2-[(2R,5S)-2-[(2S,5R)-3-acetamido-2-[(2R,5S)-2-[(3R,6S)-6-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[5-(3-sulfanylpropanoylamino)pentoxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 131980825
• Molecular Formula: C51H87N3O36S
• Molecular Weight: 1350.31 g/mol
• Exact Mass: 1349.48
• IUPAC Name: (2S,5R)-2-[(2R,5S)-2-[(2S,5R)-3-acetamido-2-[(2R,5S)-2-[(3R,6S)-6-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[5-(3-sulfanylpropanoylamino)pentoxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CC(=O)NC1C(O[C@@H]2OC(CO)[C@H](O)C(O[C@]3(C(=O)O)CC(O)[C@@H](NC(=O)CO)C([C@H](O)C(O)CO)O3)C2O)[C@@H](O)C(CO)O[C@H]1OC1C(O)[C@@H](O[C@H]2C(CO)O[C@@H](OC3C(O)[C@H](OCCCCCNC(=O)CCS)OC(CO)[C@@H]3O)C(O)C2O)OC(CO)[C@@H]1O
• InChI: InChI=1S/C51H87N3O36S/c1-17(62)53-28-40(86-49-38(76)44(33(71)23(14-59)83-49)90-51(50(77)78)9-18(63)27(54-26(66)16-61)41(89-51)29(67)19(64)10-55)30(68)20(11-56)80-45(28)87-43-32(70)22(13-58)82-48(37(43)75)85-39-24(15-60)84-47(35(73)34(39)72)88-42-31(69)21(12-57)81-46(36(42)74)79-7-4-2-3-6-52-25(65)5-8-91/h18-24,27-49,55-61,63-64,67-76,91H,2-16H2,1H3,(H,52,65)(H,53,62)(H,54,66)(H,77,78)/t18?,19?,20?,21?,22?,23?,24?,27-,28?,29-,30+,31+,32+,33+,34?,35?,36?,37?,38?,39+,40?,41?,42?,43?,44?,45+,46-,47+,48-,49+,51+/m1/s1
• InChIKey: HMFSZOKMFRORCS-PCHCGHRNSA-N
• XLogP: -14.00
• TPSA: 619.73 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 36
• Rotatable Bonds: 31
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1350.31
LogP ≤ 5	-14.00
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[(2R,5S)-2-[(2S,5R)-3-acetamido-2-[(2R,5S)-2-[(3R,6S)-6-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[5-(3-sulfanylpropanoylamino)pentoxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2S,5R)-2-[(2R,5S)-2-[(2S,5R)-3-acetamido-2-[(2R,5S)-2-[(3R,6S)-6-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[5-(3-sulfanylpropanoylamino)pentoxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 131980825) is (2S,5R)-2-[(2R,5S)-2-[(2S,5R)-3-acetamido-2-[(2R,5S)-2-[(3R,6S)-6-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[5-(3-sulfanylpropanoylamino)pentoxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,5R)-2-[(2R,5S)-2-[(2S,5R)-3-acetamido-2-[(2R,5S)-2-[(3R,6S)-6-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[5-(3-sulfanylpropanoylamino)pentoxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2S,5R)-2-[(2R,5S)-2-[(2S,5R)-3-acetamido-2-[(2R,5S)-2-[(3R,6S)-6-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[5-(3-sulfanylpropanoylamino)pentoxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)NC1C(O[C@@H]2OC(CO)[C@H](O)C(O[C@]3(C(=O)O)CC(O)[C@@H](NC(=O)CO)C([C@H](O)C(O)CO)O3)C2O)[C@@H](O)C(CO)O[C@H]1OC1C(O)[C@@H](O[C@H]2C(CO)O[C@@H](OC3C(O)[C@H](OCCCCCNC(=O)CCS)OC(CO)[C@@H]3O)C(O)C2O)OC(CO)[C@@H]1O.

What is the InChIKey of (2S,5R)-2-[(2R,5S)-2-[(2S,5R)-3-acetamido-2-[(2R,5S)-2-[(3R,6S)-6-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[5-(3-sulfanylpropanoylamino)pentoxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is HMFSZOKMFRORCS-PCHCGHRNSA-N. The full InChI is InChI=1S/C51H87N3O36S/c1-17(62)53-28-40(86-49-38(76)44(33(71)23(14-59)83-49)90-51(50(77)78)9-18(63)27(54-26(66)16-61)41(89-51)29(67)19(64)10-55)30(68)20(11-56)80-45(28)87-43-32(70)22(13-58)82-48(37(43)75)85-39-24(15-60)84-47(35(73)34(39)72)88-42-31(69)21(12-57)81-46(36(42)74)79-7-4-2-3-6-52-25(65)5-8-91/h18-24,27-49,55-61,63-64,67-76,91H,2-16H2,1H3,(H,52,65)(H,53,62)(H,54,66)(H,77,78)/t18?,19?,20?,21?,22?,23?,24?,27-,28?,29-,30+,31+,32+,33+,34?,35?,36?,37?,38?,39+,40?,41?,42?,43?,44?,45+,46-,47+,48-,49+,51+/m1/s1.

What are the key properties of (2S,5R)-2-[(2R,5S)-2-[(2S,5R)-3-acetamido-2-[(2R,5S)-2-[(3R,6S)-6-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[5-(3-sulfanylpropanoylamino)pentoxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2S,5R)-2-[(2R,5S)-2-[(2S,5R)-3-acetamido-2-[(2R,5S)-2-[(3R,6S)-6-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[5-(3-sulfanylpropanoylamino)pentoxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 1350.31 g/mol, XLogP of -14.00, 31 rotatable bonds, 24 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-2-[(2R,5S)-2-[(2S,5R)-3-acetamido-2-[(2R,5S)-2-[(3R,6S)-6-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[5-(3-sulfanylpropanoylamino)pentoxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 131980825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).