(2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C46H78O24 — CID 140913639

About (2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 140913639) has the molecular formula C46H78O24 and a molecular weight of 1015.11 g/mol. Its IUPAC name is (2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 140913639
• Molecular Formula: C46H78O24
• Molecular Weight: 1015.11 g/mol
• Exact Mass: 1014.49
• IUPAC Name: (2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCCCC(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)Cc1ccc(CC(CCCC)(CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)cc1
• InChI: InChI=1S/C46H78O24/c1-3-5-11-45(19-63-41-37(59)33(55)29(51)25(15-47)67-41,20-64-42-38(60)34(56)30(52)26(16-48)68-42)13-23-7-9-24(10-8-23)14-46(12-6-4-2,21-65-43-39(61)35(57)31(53)27(17-49)69-43)22-66-44-40(62)36(58)32(54)28(18-50)70-44/h7-10,25-44,47-62H,3-6,11-22H2,1-2H3/t25?,26?,27?,28?,29-,30-,31-,32-,33+,34+,35+,36+,37?,38?,39?,40?,41-,42-,43-,44-,45?,46?/m1/s1
• InChIKey: MJKKXPWHCHTWFD-ZBZBQOBOSA-N
• XLogP: -5.61
• TPSA: 397.52 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.11
LogP ≤ 5	-5.61
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 140913639) is (2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCC(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)Cc1ccc(CC(CCCC)(CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)cc1.

What is the InChIKey of (2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is MJKKXPWHCHTWFD-ZBZBQOBOSA-N. The full InChI is InChI=1S/C46H78O24/c1-3-5-11-45(19-63-41-37(59)33(55)29(51)25(15-47)67-41,20-64-42-38(60)34(56)30(52)26(16-48)68-42)13-23-7-9-24(10-8-23)14-46(12-6-4-2,21-65-43-39(61)35(57)31(53)27(17-49)69-43)22-66-44-40(62)36(58)32(54)28(18-50)70-44/h7-10,25-44,47-62H,3-6,11-22H2,1-2H3/t25?,26?,27?,28?,29-,30-,31-,32-,33+,34+,35+,36+,37?,38?,39?,40?,41-,42-,43-,44-,45?,46?/m1/s1.

What are the key properties of (2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1015.11 g/mol, XLogP of -5.61, 26 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 140913639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).