(2R,4R,5R)-5-amino-2-[[(3R,5S,6S)-6-[(3S,5S,6S)-6-[(2S,5S,6R)-2-[(2S)-4-[(2S,3R,5S)-4,5-dihydroxy-3-[(2S,5S,6S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-3-[(1S,2R)-2-hydroxy-1-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxypropoxy]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C69H121NO48 — CID 118477035

About (2R,4R,5R)-5-amino-2-[[(3R,5S,6S)-6-[(3S,5S,6S)-6-[(2S,5S,6R)-2-[(2S)-4-[(2S,3R,5S)-4,5-dihydroxy-3-[(2S,5S,6S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-3-[(1S,2R)-2-hydroxy-1-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxypropoxy]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2R,4R,5R)-5-amino-2-[[(3R,5S,6S)-6-[(3S,5S,6S)-6-[(2S,5S,6R)-2-[(2S)-4-[(2S,3R,5S)-4,5-dihydroxy-3-[(2S,5S,6S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-3-[(1S,2R)-2-hydroxy-1-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxypropoxy]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 118477035) has the molecular formula C69H121NO48 and a molecular weight of 1732.69 g/mol. Its IUPAC name is (2R,4R,5R)-5-amino-2-[[(3R,5S,6S)-6-[(3S,5S,6S)-6-[(2S,5S,6R)-2-[(2S)-4-[(2S,3R,5S)-4,5-dihydroxy-3-[(2S,5S,6S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-3-[(1S,2R)-2-hydroxy-1-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxypropoxy]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R,5R)-5-amino-2-[[(3R,5S,6S)-6-[(3S,5S,6S)-6-[(2S,5S,6R)-2-[(2S)-4-[(2S,3R,5S)-4,5-dihydroxy-3-[(2S,5S,6S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-3-[(1S,2R)-2-hydroxy-1-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxypropoxy]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 118477035
• Molecular Formula: C69H121NO48
• Molecular Weight: 1732.69 g/mol
• Exact Mass: 1731.71
• IUPAC Name: (2R,4R,5R)-5-amino-2-[[(3R,5S,6S)-6-[(3S,5S,6S)-6-[(2S,5S,6R)-2-[(2S)-4-[(2S,3R,5S)-4,5-dihydroxy-3-[(2S,5S,6S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-3-[(1S,2R)-2-hydroxy-1-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxypropoxy]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CC1C(O)[C@H](O[C@@H]2OC(CO)[C@H](O)C(O)[C@@H]2O)[C@H](CO)O[C@H]1O[C@@H]1C(O)[C@H](O)C(CO)O[C@@H]1OCC(O[C@@H](O[C@@H]1C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](C)[C@@H](C)C2O)[C@@H](C)C1O)[C@@H](C)O)[C@@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)C(O)C1O[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@]3(C(=O)O)C[C@@H](O)[C@@H](N)C([C@H](O)C(O)CO)O3)[C@H](O)C(O)[C@@H]2O)C(O)[C@@H]1C
• InChI: InChI=1S/C69H121NO48/c1-19-24(6)103-31(12-75)53(38(19)83)112-60-20(2)39(84)54(32(13-76)107-60)113-63(23(5)79)110-35(17-101-67-59(50(95)45(90)30(11-74)106-67)117-62-21(3)40(85)55(33(14-77)108-62)114-64-51(96)47(92)43(88)28(9-72)104-64)27(82)16-100-66-58(49(94)44(89)29(10-73)105-66)116-61-22(4)41(86)56(34(15-78)109-61)115-65-52(97)48(93)46(91)36(111-65)18-102-69(68(98)99)7-25(80)37(70)57(118-69)42(87)26(81)8-71/h19-67,71-97H,7-18,70H2,1-6H3,(H,98,99)/t19-,20+,21?,22+,23-,24+,25-,26?,27+,28?,29-,30?,31?,32?,33+,34?,35?,36?,37-,38?,39?,40?,41?,42-,43+,44-,45-,46+,47?,48?,49?,50?,51+,52+,53-,54-,55-,56-,57?,58?,59-,60+,61+,62+,63+,64+,65+,66+,67+,69-/m1/s1
• InChIKey: KUCRZDBTAIJKLB-CWKHCBFMSA-N
• XLogP: -16.82
• TPSA: 784.90 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 48
• Rotatable Bonds: 36
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1732.69
LogP ≤ 5	-16.82
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-5-amino-2-[[(3R,5S,6S)-6-[(3S,5S,6S)-6-[(2S,5S,6R)-2-[(2S)-4-[(2S,3R,5S)-4,5-dihydroxy-3-[(2S,5S,6S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-3-[(1S,2R)-2-hydroxy-1-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxypropoxy]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2R,4R,5R)-5-amino-2-[[(3R,5S,6S)-6-[(3S,5S,6S)-6-[(2S,5S,6R)-2-[(2S)-4-[(2S,3R,5S)-4,5-dihydroxy-3-[(2S,5S,6S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-3-[(1S,2R)-2-hydroxy-1-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxypropoxy]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 118477035) is (2R,4R,5R)-5-amino-2-[[(3R,5S,6S)-6-[(3S,5S,6S)-6-[(2S,5S,6R)-2-[(2S)-4-[(2S,3R,5S)-4,5-dihydroxy-3-[(2S,5S,6S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-3-[(1S,2R)-2-hydroxy-1-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxypropoxy]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2R,4R,5R)-5-amino-2-[[(3R,5S,6S)-6-[(3S,5S,6S)-6-[(2S,5S,6R)-2-[(2S)-4-[(2S,3R,5S)-4,5-dihydroxy-3-[(2S,5S,6S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-3-[(1S,2R)-2-hydroxy-1-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxypropoxy]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2R,4R,5R)-5-amino-2-[[(3R,5S,6S)-6-[(3S,5S,6S)-6-[(2S,5S,6R)-2-[(2S)-4-[(2S,3R,5S)-4,5-dihydroxy-3-[(2S,5S,6S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-3-[(1S,2R)-2-hydroxy-1-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxypropoxy]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC1C(O)[C@H](O[C@@H]2OC(CO)[C@H](O)C(O)[C@@H]2O)[C@H](CO)O[C@H]1O[C@@H]1C(O)[C@H](O)C(CO)O[C@@H]1OCC(O[C@@H](O[C@@H]1C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](C)[C@@H](C)C2O)[C@@H](C)C1O)[C@@H](C)O)[C@@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)C(O)C1O[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@]3(C(=O)O)C[C@@H](O)[C@@H](N)C([C@H](O)C(O)CO)O3)[C@H](O)C(O)[C@@H]2O)C(O)[C@@H]1C.

What is the InChIKey of (2R,4R,5R)-5-amino-2-[[(3R,5S,6S)-6-[(3S,5S,6S)-6-[(2S,5S,6R)-2-[(2S)-4-[(2S,3R,5S)-4,5-dihydroxy-3-[(2S,5S,6S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-3-[(1S,2R)-2-hydroxy-1-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxypropoxy]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is KUCRZDBTAIJKLB-CWKHCBFMSA-N. The full InChI is InChI=1S/C69H121NO48/c1-19-24(6)103-31(12-75)53(38(19)83)112-60-20(2)39(84)54(32(13-76)107-60)113-63(23(5)79)110-35(17-101-67-59(50(95)45(90)30(11-74)106-67)117-62-21(3)40(85)55(33(14-77)108-62)114-64-51(96)47(92)43(88)28(9-72)104-64)27(82)16-100-66-58(49(94)44(89)29(10-73)105-66)116-61-22(4)41(86)56(34(15-78)109-61)115-65-52(97)48(93)46(91)36(111-65)18-102-69(68(98)99)7-25(80)37(70)57(118-69)42(87)26(81)8-71/h19-67,71-97H,7-18,70H2,1-6H3,(H,98,99)/t19-,20+,21?,22+,23-,24+,25-,26?,27+,28?,29-,30?,31?,32?,33+,34?,35?,36?,37-,38?,39?,40?,41?,42-,43+,44-,45-,46+,47?,48?,49?,50?,51+,52+,53-,54-,55-,56-,57?,58?,59-,60+,61+,62+,63+,64+,65+,66+,67+,69-/m1/s1.

What are the key properties of (2R,4R,5R)-5-amino-2-[[(3R,5S,6S)-6-[(3S,5S,6S)-6-[(2S,5S,6R)-2-[(2S)-4-[(2S,3R,5S)-4,5-dihydroxy-3-[(2S,5S,6S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-3-[(1S,2R)-2-hydroxy-1-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxypropoxy]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2R,4R,5R)-5-amino-2-[[(3R,5S,6S)-6-[(3S,5S,6S)-6-[(2S,5S,6R)-2-[(2S)-4-[(2S,3R,5S)-4,5-dihydroxy-3-[(2S,5S,6S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-3-[(1S,2R)-2-hydroxy-1-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxypropoxy]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 1732.69 g/mol, XLogP of -16.82, 36 rotatable bonds, 29 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R)-5-amino-2-[[(3R,5S,6S)-6-[(3S,5S,6S)-6-[(2S,5S,6R)-2-[(2S)-4-[(2S,3R,5S)-4,5-dihydroxy-3-[(2S,5S,6S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-3-[(1S,2R)-2-hydroxy-1-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxypropoxy]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 118477035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).