(2R,4R,5S)-2-[(3R,4S,6R)-5-[3-[[(3R,4R,6R)-3-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-2-hydroxypropoxy]-6-[[(1S,4S,6R)-4-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-1-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol

C49H84O38 — CID 88949958

About (2R,4R,5S)-2-[(3R,4S,6R)-5-[3-[[(3R,4R,6R)-3-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-2-hydroxypropoxy]-6-[[(1S,4S,6R)-4-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-1-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol

(2R,4R,5S)-2-[(3R,4S,6R)-5-[3-[[(3R,4R,6R)-3-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-2-hydroxypropoxy]-6-[[(1S,4S,6R)-4-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-1-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol (PubChem CID 88949958) has the molecular formula C49H84O38 and a molecular weight of 1281.17 g/mol. Its IUPAC name is (2R,4R,5S)-2-[(3R,4S,6R)-5-[3-[[(3R,4R,6R)-3-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-2-hydroxypropoxy]-6-[[(1S,4S,6R)-4-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-1-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,4R,5S)-2-[(3R,4S,6R)-5-[3-[[(3R,4R,6R)-3-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-2-hydroxypropoxy]-6-[[(1S,4S,6R)-4-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-1-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
• PubChem CID: 88949958
• Molecular Formula: C49H84O38
• Molecular Weight: 1281.17 g/mol
• Exact Mass: 1280.46
• IUPAC Name: (2R,4R,5S)-2-[(3R,4S,6R)-5-[3-[[(3R,4R,6R)-3-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-2-hydroxypropoxy]-6-[[(1S,4S,6R)-4-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-1-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
• SMILES: CO[C@H]1OC(CO)[C@H](O[C@H]2OC(COCC(O)COC3[C@@H](O[C@]45O[C@@H]4C(O)[C@@H](O[C@H]4C(CO)O[C@H](OC)C(O)[C@H]4O)OC5CO)OC(CO)[C@H](O[C@H]4OC(CO)[C@@H](OC)[C@H](O)C4O)[C@@H]3O)[C@H](O[C@H]3OC(CO)[C@H](OC)[C@H](O)C3O)[C@H](O)C2O)C(O)C1O
• InChI: InChI=1S/C49H84O38/c1-69-34-15(5-50)77-44(29(64)22(34)57)84-38-19(9-54)79-48(87-49-21(10-55)81-47(33(68)41(49)86-49)83-37-18(8-53)76-43(72-4)28(63)25(37)60)40(32(38)67)74-12-14(56)11-73-13-20-39(85-45-30(65)23(58)35(70-2)16(6-51)78-45)26(61)31(66)46(80-20)82-36-17(7-52)75-42(71-3)27(62)24(36)59/h14-48,50-68H,5-13H2,1-4H3/t14?,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+/m1/s1
• InChIKey: CECLIHKAOXJHPE-PJOQIWNXSA-N
• XLogP: -13.92
• TPSA: 563.04 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 38
• Rotatable Bonds: 27
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1281.17
LogP ≤ 5	-13.92
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S)-2-[(3R,4S,6R)-5-[3-[[(3R,4R,6R)-3-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-2-hydroxypropoxy]-6-[[(1S,4S,6R)-4-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-1-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol?

The IUPAC name of (2R,4R,5S)-2-[(3R,4S,6R)-5-[3-[[(3R,4R,6R)-3-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-2-hydroxypropoxy]-6-[[(1S,4S,6R)-4-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-1-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol (CID 88949958) is (2R,4R,5S)-2-[(3R,4S,6R)-5-[3-[[(3R,4R,6R)-3-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-2-hydroxypropoxy]-6-[[(1S,4S,6R)-4-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-1-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol.

What is the SMILES notation for (2R,4R,5S)-2-[(3R,4S,6R)-5-[3-[[(3R,4R,6R)-3-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-2-hydroxypropoxy]-6-[[(1S,4S,6R)-4-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-1-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol?

The canonical SMILES for (2R,4R,5S)-2-[(3R,4S,6R)-5-[3-[[(3R,4R,6R)-3-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-2-hydroxypropoxy]-6-[[(1S,4S,6R)-4-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-1-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol is CO[C@H]1OC(CO)[C@H](O[C@H]2OC(COCC(O)COC3[C@@H](O[C@]45O[C@@H]4C(O)[C@@H](O[C@H]4C(CO)O[C@H](OC)C(O)[C@H]4O)OC5CO)OC(CO)[C@H](O[C@H]4OC(CO)[C@@H](OC)[C@H](O)C4O)[C@@H]3O)[C@H](O[C@H]3OC(CO)[C@H](OC)[C@H](O)C3O)[C@H](O)C2O)C(O)C1O.

What is the InChIKey of (2R,4R,5S)-2-[(3R,4S,6R)-5-[3-[[(3R,4R,6R)-3-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-2-hydroxypropoxy]-6-[[(1S,4S,6R)-4-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-1-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol?

The InChIKey is CECLIHKAOXJHPE-PJOQIWNXSA-N. The full InChI is InChI=1S/C49H84O38/c1-69-34-15(5-50)77-44(29(64)22(34)57)84-38-19(9-54)79-48(87-49-21(10-55)81-47(33(68)41(49)86-49)83-37-18(8-53)76-43(72-4)28(63)25(37)60)40(32(38)67)74-12-14(56)11-73-13-20-39(85-45-30(65)23(58)35(70-2)16(6-51)78-45)26(61)31(66)46(80-20)82-36-17(7-52)75-42(71-3)27(62)24(36)59/h14-48,50-68H,5-13H2,1-4H3/t14?,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+/m1/s1.

What are the key properties of (2R,4R,5S)-2-[(3R,4S,6R)-5-[3-[[(3R,4R,6R)-3-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-2-hydroxypropoxy]-6-[[(1S,4S,6R)-4-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-1-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol?

(2R,4R,5S)-2-[(3R,4S,6R)-5-[3-[[(3R,4R,6R)-3-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-2-hydroxypropoxy]-6-[[(1S,4S,6R)-4-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-1-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol has a molecular weight of 1281.17 g/mol, XLogP of -13.92, 27 rotatable bonds, 19 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5S)-2-[(3R,4S,6R)-5-[3-[[(3R,4R,6R)-3-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-2-hydroxypropoxy]-6-[[(1S,4S,6R)-4-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-1-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol is sourced from PubChem (CID 88949958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).