(2R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4R,5S,6R)-6-[(2R,3R,4R,6R)-6-carboxy-4-[(2R,4R,5R,6R)-2-carboxy-4,5-bis[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy]-6-[(1R)-1,2-dihydroxyethyl]oxan-2-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-3-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

C54H82O50 — CID 91861120

About (2R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4R,5S,6R)-6-[(2R,3R,4R,6R)-6-carboxy-4-[(2R,4R,5R,6R)-2-carboxy-4,5-bis[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy]-6-[(1R)-1,2-dihydroxyethyl]oxan-2-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-3-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

(2R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4R,5S,6R)-6-[(2R,3R,4R,6R)-6-carboxy-4-[(2R,4R,5R,6R)-2-carboxy-4,5-bis[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy]-6-[(1R)-1,2-dihydroxyethyl]oxan-2-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-3-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 91861120) has the molecular formula C54H82O50 and a molecular weight of 1531.20 g/mol. Its IUPAC name is (2R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4R,5S,6R)-6-[(2R,3R,4R,6R)-6-carboxy-4-[(2R,4R,5R,6R)-2-carboxy-4,5-bis[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy]-6-[(1R)-1,2-dihydroxyethyl]oxan-2-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-3-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4R,5S,6R)-6-[(2R,3R,4R,6R)-6-carboxy-4-[(2R,4R,5R,6R)-2-carboxy-4,5-bis[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy]-6-[(1R)-1,2-dihydroxyethyl]oxan-2-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-3-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 91861120
• Molecular Formula: C54H82O50
• Molecular Weight: 1531.20 g/mol
• Exact Mass: 1530.39
• IUPAC Name: (2R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4R,5S,6R)-6-[(2R,3R,4R,6R)-6-carboxy-4-[(2R,4R,5R,6R)-2-carboxy-4,5-bis[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy]-6-[(1R)-1,2-dihydroxyethyl]oxan-2-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-3-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: O=C(O)[C@H]1O[C@H](O[C@@H]2C[C@](O[C@@H]3C[C@](O)(C(=O)O)O[C@H]([C@H](O)CO)[C@@H]3O[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@]5(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O5)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@@H]3O)(C(=O)O)O[C@H]([C@H](O)CO)[C@@H]2O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C54H82O50/c55-4-10(59)32-17(62)9(58)1-53(103-32,50(85)86)91-8-15-18(63)19(64)27(72)44(93-15)90-7-16-35(95-47-29(74)21(66)24(69)39(99-47)42(79)80)26(71)31(76)46(94-16)97-37-14(2-52(89,49(83)84)102-33(37)11(60)5-56)101-54(51(87)88)3-13(92-45-28(73)20(65)23(68)38(98-45)41(77)78)36(34(104-54)12(61)6-57)96-48-30(75)22(67)25(70)40(100-48)43(81)82/h9-40,44-48,55-76,89H,1-8H2,(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30-,31+,32-,33-,34-,35-,36-,37-,38+,39+,40+,44+,45+,46-,47+,48+,52-,53-,54-/m1/s1
• InChIKey: UPYPSFRVUZCGRT-JMDCKGHSSA-N
• XLogP: -18.64
• TPSA: 827.54 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 44
• Rotatable Bonds: 28
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1531.20
LogP ≤ 5	-18.64
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4R,5S,6R)-6-[(2R,3R,4R,6R)-6-carboxy-4-[(2R,4R,5R,6R)-2-carboxy-4,5-bis[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy]-6-[(1R)-1,2-dihydroxyethyl]oxan-2-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-3-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4R,5S,6R)-6-[(2R,3R,4R,6R)-6-carboxy-4-[(2R,4R,5R,6R)-2-carboxy-4,5-bis[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy]-6-[(1R)-1,2-dihydroxyethyl]oxan-2-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-3-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid (CID 91861120) is (2R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4R,5S,6R)-6-[(2R,3R,4R,6R)-6-carboxy-4-[(2R,4R,5R,6R)-2-carboxy-4,5-bis[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy]-6-[(1R)-1,2-dihydroxyethyl]oxan-2-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-3-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4R,5S,6R)-6-[(2R,3R,4R,6R)-6-carboxy-4-[(2R,4R,5R,6R)-2-carboxy-4,5-bis[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy]-6-[(1R)-1,2-dihydroxyethyl]oxan-2-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-3-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4R,5S,6R)-6-[(2R,3R,4R,6R)-6-carboxy-4-[(2R,4R,5R,6R)-2-carboxy-4,5-bis[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy]-6-[(1R)-1,2-dihydroxyethyl]oxan-2-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-3-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid is O=C(O)[C@H]1O[C@H](O[C@@H]2C[C@](O[C@@H]3C[C@](O)(C(=O)O)O[C@H]([C@H](O)CO)[C@@H]3O[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@]5(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O5)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@@H]3O)(C(=O)O)O[C@H]([C@H](O)CO)[C@@H]2O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of (2R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4R,5S,6R)-6-[(2R,3R,4R,6R)-6-carboxy-4-[(2R,4R,5R,6R)-2-carboxy-4,5-bis[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy]-6-[(1R)-1,2-dihydroxyethyl]oxan-2-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-3-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is UPYPSFRVUZCGRT-JMDCKGHSSA-N. The full InChI is InChI=1S/C54H82O50/c55-4-10(59)32-17(62)9(58)1-53(103-32,50(85)86)91-8-15-18(63)19(64)27(72)44(93-15)90-7-16-35(95-47-29(74)21(66)24(69)39(99-47)42(79)80)26(71)31(76)46(94-16)97-37-14(2-52(89,49(83)84)102-33(37)11(60)5-56)101-54(51(87)88)3-13(92-45-28(73)20(65)23(68)38(98-45)41(77)78)36(34(104-54)12(61)6-57)96-48-30(75)22(67)25(70)40(100-48)43(81)82/h9-40,44-48,55-76,89H,1-8H2,(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30-,31+,32-,33-,34-,35-,36-,37-,38+,39+,40+,44+,45+,46-,47+,48+,52-,53-,54-/m1/s1.

What are the key properties of (2R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4R,5S,6R)-6-[(2R,3R,4R,6R)-6-carboxy-4-[(2R,4R,5R,6R)-2-carboxy-4,5-bis[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy]-6-[(1R)-1,2-dihydroxyethyl]oxan-2-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-3-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid?

(2R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4R,5S,6R)-6-[(2R,3R,4R,6R)-6-carboxy-4-[(2R,4R,5R,6R)-2-carboxy-4,5-bis[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy]-6-[(1R)-1,2-dihydroxyethyl]oxan-2-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-3-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 1531.20 g/mol, XLogP of -18.64, 28 rotatable bonds, 29 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4R,5S,6R)-6-[(2R,3R,4R,6R)-6-carboxy-4-[(2R,4R,5R,6R)-2-carboxy-4,5-bis[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy]-6-[(1R)-1,2-dihydroxyethyl]oxan-2-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-3-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 91861120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).