(4aR,6S,7R,8R,8aR)-6-[[(4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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

C54H86O45 — CID 91846770

About (4aR,6S,7R,8R,8aR)-6-[[(4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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

(4aR,6S,7R,8R,8aR)-6-[[(4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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 91846770) has the molecular formula C54H86O45 and a molecular weight of 1455.24 g/mol. Its IUPAC name is (4aR,6S,7R,8R,8aR)-6-[[(4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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: (4aR,6S,7R,8R,8aR)-6-[[(4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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: 91846770
• Molecular Formula: C54H86O45
• Molecular Weight: 1455.24 g/mol
• Exact Mass: 1454.44
• IUPAC Name: (4aR,6S,7R,8R,8aR)-6-[[(4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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: CC1(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](OC[C@H]5O[C@@H](OC[C@H]6O[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@H]9[C@@H](O)[C@@H](CO)OC(O)[C@@H]9O)O[C@@H]8CO)O[C@@H]7CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@H]4O)O[C@@H]4COC(C)(C(=O)O)O[C@@H]34)[C@H](O)[C@@H](O)[C@H]2O1
• InChI: InChI=1S/C54H86O45/c1-53(51(77)78)83-9-17-38(98-53)27(67)32(72)49(91-17)97-42-35(75)50(92-18-10-84-54(2,52(79)80)99-39(18)42)96-41-22(62)12(4-56)86-45(34(41)74)82-7-15-19(59)23(63)28(68)44(89-15)81-8-16-20(60)24(64)29(69)46(90-16)93-36-13(5-57)87-47(30(70)25(36)65)94-37-14(6-58)88-48(31(71)26(37)66)95-40-21(61)11(3-55)85-43(76)33(40)73/h11-50,55-76H,3-10H2,1-2H3,(H,77,78)(H,79,80)/t11-,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+,41+,42-,43?,44-,45-,46+,47+,48+,49+,50+,53?,54?/m1/s1
• InChIKey: NZXRDBVYGYFVTR-LRKAXFOWSA-N
• XLogP: -16.73
• TPSA: 695.03 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 43
• Rotatable Bonds: 22
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1455.24
LogP ≤ 5	-16.73
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	43

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8R,8aR)-6-[[(4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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 (4aR,6S,7R,8R,8aR)-6-[[(4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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 91846770) is (4aR,6S,7R,8R,8aR)-6-[[(4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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 (4aR,6S,7R,8R,8aR)-6-[[(4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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 (4aR,6S,7R,8R,8aR)-6-[[(4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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 CC1(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](OC[C@H]5O[C@@H](OC[C@H]6O[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@H]9[C@@H](O)[C@@H](CO)OC(O)[C@@H]9O)O[C@@H]8CO)O[C@@H]7CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@H]4O)O[C@@H]4COC(C)(C(=O)O)O[C@@H]34)[C@H](O)[C@@H](O)[C@H]2O1.

What is the InChIKey of (4aR,6S,7R,8R,8aR)-6-[[(4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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 NZXRDBVYGYFVTR-LRKAXFOWSA-N. The full InChI is InChI=1S/C54H86O45/c1-53(51(77)78)83-9-17-38(98-53)27(67)32(72)49(91-17)97-42-35(75)50(92-18-10-84-54(2,52(79)80)99-39(18)42)96-41-22(62)12(4-56)86-45(34(41)74)82-7-15-19(59)23(63)28(68)44(89-15)81-8-16-20(60)24(64)29(69)46(90-16)93-36-13(5-57)87-47(30(70)25(36)65)94-37-14(6-58)88-48(31(71)26(37)66)95-40-21(61)11(3-55)85-43(76)33(40)73/h11-50,55-76H,3-10H2,1-2H3,(H,77,78)(H,79,80)/t11-,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+,41+,42-,43?,44-,45-,46+,47+,48+,49+,50+,53?,54?/m1/s1.

What are the key properties of (4aR,6S,7R,8R,8aR)-6-[[(4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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?

(4aR,6S,7R,8R,8aR)-6-[[(4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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 1455.24 g/mol, XLogP of -16.73, 22 rotatable bonds, 24 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6S,7R,8R,8aR)-6-[[(4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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 91846770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).