(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C27H48O18 — CID 118148506

About (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 118148506) has the molecular formula C27H48O18 and a molecular weight of 660.66 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 118148506
• Molecular Formula: C27H48O18
• Molecular Weight: 660.66 g/mol
• Exact Mass: 660.28
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(C)[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](C)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C27H48O18/c1-8(2)21-17(35)18(36)22(12(6-30)40-21)43-27-24(45-26-20(38)16(34)14(32)10(4-28)41-26)23(15(33)11(5-29)42-27)44-25-19(37)13(31)9(3)7-39-25/h8-38H,4-7H2,1-3H3/t9-,10-,11-,12-,13+,14-,15-,16+,17-,18-,19-,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1
• InChIKey: RWFZENOXKXOTSZ-UTOUSXHDSA-N
• XLogP: -6.13
• TPSA: 287.14 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.66
LogP ≤ 5	-6.13
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 118148506) is (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](C)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is RWFZENOXKXOTSZ-UTOUSXHDSA-N. The full InChI is InChI=1S/C27H48O18/c1-8(2)21-17(35)18(36)22(12(6-30)40-21)43-27-24(45-26-20(38)16(34)14(32)10(4-28)41-26)23(15(33)11(5-29)42-27)44-25-19(37)13(31)9(3)7-39-25/h8-38H,4-7H2,1-3H3/t9-,10-,11-,12-,13+,14-,15-,16+,17-,18-,19-,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 660.66 g/mol, XLogP of -6.13, 10 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 118148506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).