(2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5S,7S,10S,11R,14S,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.2.01,14.02,11.05,10.015,20]tetracosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C59H96O26 — CID 162885724

About (2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5S,7S,10S,11R,14S,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.2.01,14.02,11.05,10.015,20]tetracosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5S,7S,10S,11R,14S,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.2.01,14.02,11.05,10.015,20]tetracosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 162885724) has the molecular formula C59H96O26 and a molecular weight of 1221.39 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5S,7S,10S,11R,14S,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.2.01,14.02,11.05,10.015,20]tetracosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5S,7S,10S,11R,14S,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.2.01,14.02,11.05,10.015,20]tetracosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 162885724
• Molecular Formula: C59H96O26
• Molecular Weight: 1221.39 g/mol
• Exact Mass: 1220.62
• IUPAC Name: (2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5S,7S,10S,11R,14S,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.2.01,14.02,11.05,10.015,20]tetracosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@@H]3CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]34CC[C@]2(OC4)O1
• InChI: InChI=1S/C59H96O26/c1-24(2)17-26-18-57(8,73)48-27-9-10-33-55(6)13-12-34(54(4,5)32(55)11-14-56(33,7)58(27)15-16-59(48,85-26)77-23-58)81-52-47(84-51-44(72)39(67)35(63)25(3)78-51)45(29(62)21-75-52)82-53-46(83-50-42(70)36(64)28(61)20-74-50)41(69)38(66)31(80-53)22-76-49-43(71)40(68)37(65)30(19-60)79-49/h17,25-53,60-73H,9-16,18-23H2,1-8H3/t25-,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+,51-,52+,53+,55-,56-,57+,58+,59+/m1/s1
• InChIKey: QQTGAXVWPKJPCS-XAQQDXGNSA-N
• XLogP: -2.33
• TPSA: 393.98 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 26
• Rotatable Bonds: 13
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1221.39
LogP ≤ 5	-2.33
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5S,7S,10S,11R,14S,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.2.01,14.02,11.05,10.015,20]tetracosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5S,7S,10S,11R,14S,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.2.01,14.02,11.05,10.015,20]tetracosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 162885724) is (2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5S,7S,10S,11R,14S,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.2.01,14.02,11.05,10.015,20]tetracosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5S,7S,10S,11R,14S,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.2.01,14.02,11.05,10.015,20]tetracosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5S,7S,10S,11R,14S,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.2.01,14.02,11.05,10.015,20]tetracosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@@H]3CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]34CC[C@]2(OC4)O1.

What is the InChIKey of (2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5S,7S,10S,11R,14S,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.2.01,14.02,11.05,10.015,20]tetracosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is QQTGAXVWPKJPCS-XAQQDXGNSA-N. The full InChI is InChI=1S/C59H96O26/c1-24(2)17-26-18-57(8,73)48-27-9-10-33-55(6)13-12-34(54(4,5)32(55)11-14-56(33,7)58(27)15-16-59(48,85-26)77-23-58)81-52-47(84-51-44(72)39(67)35(63)25(3)78-51)45(29(62)21-75-52)82-53-46(83-50-42(70)36(64)28(61)20-74-50)41(69)38(66)31(80-53)22-76-49-43(71)40(68)37(65)30(19-60)79-49/h17,25-53,60-73H,9-16,18-23H2,1-8H3/t25-,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+,51-,52+,53+,55-,56-,57+,58+,59+/m1/s1.

What are the key properties of (2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5S,7S,10S,11R,14S,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.2.01,14.02,11.05,10.015,20]tetracosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5S,7S,10S,11R,14S,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.2.01,14.02,11.05,10.015,20]tetracosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 1221.39 g/mol, XLogP of -2.33, 13 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5S,7S,10S,11R,14S,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.2.01,14.02,11.05,10.015,20]tetracosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 162885724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).