(2R,4aR,6S,7R,8R,8aR)-6-[[(2R,4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid

C54H82O47 — CID 171122638

About (2R,4aR,6S,7R,8R,8aR)-6-[[(2R,4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid

(2R,4aR,6S,7R,8R,8aR)-6-[[(2R,4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid (PubChem CID 171122638) has the molecular formula C54H82O47 and a molecular weight of 1483.20 g/mol. Its IUPAC name is (2R,4aR,6S,7R,8R,8aR)-6-[[(2R,4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4aR,6S,7R,8R,8aR)-6-[[(2R,4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
• PubChem CID: 171122638
• Molecular Formula: C54H82O47
• Molecular Weight: 1483.20 g/mol
• Exact Mass: 1482.40
• IUPAC Name: (2R,4aR,6S,7R,8R,8aR)-6-[[(2R,4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
• SMILES: C[C@@]1(C(=O)O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]5[C@@H](O)[C@H](OC[C@H]6O[C@H](O)[C@H](O)[C@@H](O)[C@@H]6O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O[C@@H]8O[C@H](C(=O)O)[C@@H](O)[C@H](O)C8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)O[C@H](CO)[C@H]5O)O[C@@H]4CO)O[C@@H]4CO[C@@](C)(C(=O)O)O[C@@H]34)[C@H](O)[C@@H](O)[C@H]2O1
• InChI: InChI=1S/C54H82O47/c1-53(51(79)80)84-7-13-34(100-53)21(64)27(70)47(90-13)97-38-30(73)50(91-14-8-85-54(2,52(81)82)101-35(14)38)93-32-11(5-57)89-46(26(69)20(32)63)95-36-15(58)9(3-55)87-44(29(36)72)83-6-12-33(18(61)23(66)43(78)86-12)94-45-25(68)19(62)31(10(4-56)88-45)92-49-28(71)22(65)37(40(99-49)42(76)77)96-48-24(67)16(59)17(60)39(98-48)41(74)75/h9-40,43-50,55-73,78H,3-8H2,1-2H3,(H,74,75)(H,76,77)(H,79,80)(H,81,82)/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+,43+,44-,45+,46+,47+,48-,49-,50+,53-,54-/m1/s1
• InChIKey: MYZFWHPTCNTNCH-SQUGWVRPSA-N
• XLogP: -16.54
• TPSA: 729.17 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 43
• Rotatable Bonds: 22
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1483.20
LogP ≤ 5	-16.54
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	43

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,7R,8R,8aR)-6-[[(2R,4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid?

The IUPAC name of (2R,4aR,6S,7R,8R,8aR)-6-[[(2R,4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid (CID 171122638) is (2R,4aR,6S,7R,8R,8aR)-6-[[(2R,4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid.

What is the SMILES notation for (2R,4aR,6S,7R,8R,8aR)-6-[[(2R,4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid?

The canonical SMILES for (2R,4aR,6S,7R,8R,8aR)-6-[[(2R,4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid is C[C@@]1(C(=O)O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]5[C@@H](O)[C@H](OC[C@H]6O[C@H](O)[C@H](O)[C@@H](O)[C@@H]6O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O[C@@H]8O[C@H](C(=O)O)[C@@H](O)[C@H](O)C8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)O[C@H](CO)[C@H]5O)O[C@@H]4CO)O[C@@H]4CO[C@@](C)(C(=O)O)O[C@@H]34)[C@H](O)[C@@H](O)[C@H]2O1.

What is the InChIKey of (2R,4aR,6S,7R,8R,8aR)-6-[[(2R,4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid?

The InChIKey is MYZFWHPTCNTNCH-SQUGWVRPSA-N. The full InChI is InChI=1S/C54H82O47/c1-53(51(79)80)84-7-13-34(100-53)21(64)27(70)47(90-13)97-38-30(73)50(91-14-8-85-54(2,52(81)82)101-35(14)38)93-32-11(5-57)89-46(26(69)20(32)63)95-36-15(58)9(3-55)87-44(29(36)72)83-6-12-33(18(61)23(66)43(78)86-12)94-45-25(68)19(62)31(10(4-56)88-45)92-49-28(71)22(65)37(40(99-49)42(76)77)96-48-24(67)16(59)17(60)39(98-48)41(74)75/h9-40,43-50,55-73,78H,3-8H2,1-2H3,(H,74,75)(H,76,77)(H,79,80)(H,81,82)/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+,43+,44-,45+,46+,47+,48-,49-,50+,53-,54-/m1/s1.

What are the key properties of (2R,4aR,6S,7R,8R,8aR)-6-[[(2R,4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid?

(2R,4aR,6S,7R,8R,8aR)-6-[[(2R,4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid has a molecular weight of 1483.20 g/mol, XLogP of -16.54, 22 rotatable bonds, 24 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,6S,7R,8R,8aR)-6-[[(2R,4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid is sourced from PubChem (CID 171122638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).