(2R,4R,5S)-5-[(2S,4S,5S)-4-[(1R,3S,4S)-3-[(1R,3S,4S)-3-[(1R,3S,4S)-2,4-dihydroxy-5-(hydroxymethyl)-3-[(1R,3S,4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxy-2,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-2,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol

C40H70O27 — CID 121464424

About (2R,4R,5S)-5-[(2S,4S,5S)-4-[(1R,3S,4S)-3-[(1R,3S,4S)-3-[(1R,3S,4S)-2,4-dihydroxy-5-(hydroxymethyl)-3-[(1R,3S,4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxy-2,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-2,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol

(2R,4R,5S)-5-[(2S,4S,5S)-4-[(1R,3S,4S)-3-[(1R,3S,4S)-3-[(1R,3S,4S)-2,4-dihydroxy-5-(hydroxymethyl)-3-[(1R,3S,4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxy-2,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-2,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol (PubChem CID 121464424) has the molecular formula C40H70O27 and a molecular weight of 982.97 g/mol. Its IUPAC name is (2R,4R,5S)-5-[(2S,4S,5S)-4-[(1R,3S,4S)-3-[(1R,3S,4S)-3-[(1R,3S,4S)-2,4-dihydroxy-5-(hydroxymethyl)-3-[(1R,3S,4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxy-2,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-2,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol.

Molecular Properties

• Compound Name: (2R,4R,5S)-5-[(2S,4S,5S)-4-[(1R,3S,4S)-3-[(1R,3S,4S)-3-[(1R,3S,4S)-2,4-dihydroxy-5-(hydroxymethyl)-3-[(1R,3S,4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxy-2,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-2,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
• PubChem CID: 121464424
• Molecular Formula: C40H70O27
• Molecular Weight: 982.97 g/mol
• Exact Mass: 982.41
• IUPAC Name: (2R,4R,5S)-5-[(2S,4S,5S)-4-[(1R,3S,4S)-3-[(1R,3S,4S)-3-[(1R,3S,4S)-2,4-dihydroxy-5-(hydroxymethyl)-3-[(1R,3S,4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxy-2,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-2,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
• SMILES: OCC1O[C@@H](O)C(O)[C@@H](O)[C@@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](O[C@@H]2CC(CO)[C@H](O)[C@H](O[C@@H]3CC(CO)[C@H](O)[C@H](O[C@@H]4CC(CO)[C@H](O)[C@H](O[C@@H]5CC(CO)[C@H](O)[C@H](O)C5O)C4O)C3O)C2O)C1O
• InChI: InChI=1S/C40H70O27/c41-5-11-1-15(25(51)30(56)21(11)47)61-35-22(48)12(6-42)2-16(26(35)52)62-36-23(49)13(7-43)3-17(27(36)53)63-37-24(50)14(8-44)4-18(28(37)54)64-38-29(55)19(9-45)66-40(33(38)59)67-34-20(10-46)65-39(60)32(58)31(34)57/h11-60H,1-10H2/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+/m1/s1
• InChIKey: CGBFBHKFSBONMV-NECKLSEHSA-N
• XLogP: -11.45
• TPSA: 469.21 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.97
LogP ≤ 5	-11.45
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S)-5-[(2S,4S,5S)-4-[(1R,3S,4S)-3-[(1R,3S,4S)-3-[(1R,3S,4S)-2,4-dihydroxy-5-(hydroxymethyl)-3-[(1R,3S,4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxy-2,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-2,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol?

The IUPAC name of (2R,4R,5S)-5-[(2S,4S,5S)-4-[(1R,3S,4S)-3-[(1R,3S,4S)-3-[(1R,3S,4S)-2,4-dihydroxy-5-(hydroxymethyl)-3-[(1R,3S,4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxy-2,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-2,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol (CID 121464424) is (2R,4R,5S)-5-[(2S,4S,5S)-4-[(1R,3S,4S)-3-[(1R,3S,4S)-3-[(1R,3S,4S)-2,4-dihydroxy-5-(hydroxymethyl)-3-[(1R,3S,4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxy-2,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-2,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol.

What is the SMILES notation for (2R,4R,5S)-5-[(2S,4S,5S)-4-[(1R,3S,4S)-3-[(1R,3S,4S)-3-[(1R,3S,4S)-2,4-dihydroxy-5-(hydroxymethyl)-3-[(1R,3S,4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxy-2,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-2,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol?

The canonical SMILES for (2R,4R,5S)-5-[(2S,4S,5S)-4-[(1R,3S,4S)-3-[(1R,3S,4S)-3-[(1R,3S,4S)-2,4-dihydroxy-5-(hydroxymethyl)-3-[(1R,3S,4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxy-2,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-2,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol is OCC1O[C@@H](O)C(O)[C@@H](O)[C@@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](O[C@@H]2CC(CO)[C@H](O)[C@H](O[C@@H]3CC(CO)[C@H](O)[C@H](O[C@@H]4CC(CO)[C@H](O)[C@H](O[C@@H]5CC(CO)[C@H](O)[C@H](O)C5O)C4O)C3O)C2O)C1O.

What is the InChIKey of (2R,4R,5S)-5-[(2S,4S,5S)-4-[(1R,3S,4S)-3-[(1R,3S,4S)-3-[(1R,3S,4S)-2,4-dihydroxy-5-(hydroxymethyl)-3-[(1R,3S,4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxy-2,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-2,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol?

The InChIKey is CGBFBHKFSBONMV-NECKLSEHSA-N. The full InChI is InChI=1S/C40H70O27/c41-5-11-1-15(25(51)30(56)21(11)47)61-35-22(48)12(6-42)2-16(26(35)52)62-36-23(49)13(7-43)3-17(27(36)53)63-37-24(50)14(8-44)4-18(28(37)54)64-38-29(55)19(9-45)66-40(33(38)59)67-34-20(10-46)65-39(60)32(58)31(34)57/h11-60H,1-10H2/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+/m1/s1.

What are the key properties of (2R,4R,5S)-5-[(2S,4S,5S)-4-[(1R,3S,4S)-3-[(1R,3S,4S)-3-[(1R,3S,4S)-2,4-dihydroxy-5-(hydroxymethyl)-3-[(1R,3S,4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxy-2,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-2,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol?

(2R,4R,5S)-5-[(2S,4S,5S)-4-[(1R,3S,4S)-3-[(1R,3S,4S)-3-[(1R,3S,4S)-2,4-dihydroxy-5-(hydroxymethyl)-3-[(1R,3S,4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxy-2,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-2,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol has a molecular weight of 982.97 g/mol, XLogP of -11.45, 16 rotatable bonds, 20 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5S)-5-[(2S,4S,5S)-4-[(1R,3S,4S)-3-[(1R,3S,4S)-3-[(1R,3S,4S)-2,4-dihydroxy-5-(hydroxymethyl)-3-[(1R,3S,4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxy-2,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-2,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol is sourced from PubChem (CID 121464424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).