(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(3S,4R,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18S,22S)-2,22-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C52H86O22 — CID 163016793

About (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(3S,4R,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18S,22S)-2,22-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(3S,4R,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18S,22S)-2,22-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163016793) has the molecular formula C52H86O22 and a molecular weight of 1063.24 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(3S,4R,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18S,22S)-2,22-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(3S,4R,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18S,22S)-2,22-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163016793
• Molecular Formula: C52H86O22
• Molecular Weight: 1063.24 g/mol
• Exact Mass: 1062.56
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(3S,4R,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18S,22S)-2,22-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC1(C)C[C@H](O)[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@H]3C1
• InChI: InChI=1S/C52H86O22/c1-46(2)14-28-51(29(56)15-46)21-68-52(28)13-9-27-48(5)11-10-31(47(3,4)26(48)8-12-49(27,6)50(52,7)16-30(51)57)72-42-37(63)34(60)25(20-67-42)71-45-41(74-43-36(62)32(58)22(55)19-66-43)39(65)40(24(18-54)70-45)73-44-38(64)35(61)33(59)23(17-53)69-44/h22-45,53-65H,8-21H2,1-7H3/t22-,23-,24-,25+,26+,27-,28+,29+,30-,31+,32+,33-,34+,35+,36-,37-,38-,39+,40-,41-,42+,43+,44+,45+,48+,49-,50+,51-,52+/m1/s1
• InChIKey: FFVHJLCQSWTOMF-CUWQHINVSA-N
• XLogP: -2.10
• TPSA: 346.06 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.24
LogP ≤ 5	-2.10
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(3S,4R,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18S,22S)-2,22-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(3S,4R,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18S,22S)-2,22-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163016793) is (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(3S,4R,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18S,22S)-2,22-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(3S,4R,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18S,22S)-2,22-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(3S,4R,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18S,22S)-2,22-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC1(C)C[C@H](O)[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@H]3C1.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(3S,4R,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18S,22S)-2,22-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is FFVHJLCQSWTOMF-CUWQHINVSA-N. The full InChI is InChI=1S/C52H86O22/c1-46(2)14-28-51(29(56)15-46)21-68-52(28)13-9-27-48(5)11-10-31(47(3,4)26(48)8-12-49(27,6)50(52,7)16-30(51)57)72-42-37(63)34(60)25(20-67-42)71-45-41(74-43-36(62)32(58)22(55)19-66-43)39(65)40(24(18-54)70-45)73-44-38(64)35(61)33(59)23(17-53)69-44/h22-45,53-65H,8-21H2,1-7H3/t22-,23-,24-,25+,26+,27-,28+,29+,30-,31+,32+,33-,34+,35+,36-,37-,38-,39+,40-,41-,42+,43+,44+,45+,48+,49-,50+,51-,52+/m1/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(3S,4R,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18S,22S)-2,22-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(3S,4R,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18S,22S)-2,22-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1063.24 g/mol, XLogP of -2.10, 10 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(3S,4R,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18S,22S)-2,22-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163016793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).