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

C52H86O22 — CID 162929998

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

(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-2-[(3S,4S,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13S,14R,17S,18R,20S)-2,20-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 162929998) has the molecular formula C52H86O22 and a molecular weight of 1063.24 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-2-[(3S,4S,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13S,14R,17S,18R,20S)-2,20-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-2-[(3S,4S,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13S,14R,17S,18R,20S)-2,20-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 162929998
• Molecular Formula: C52H86O22
• Molecular Weight: 1063.24 g/mol
• Exact Mass: 1062.56
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-2-[(3S,4S,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13S,14R,17S,18R,20S)-2,20-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CO[C@@H](O[C@H]4CC[C@@]5(C)[C@H]6CC[C@]78OC[C@@]9(CC[C@](C)(O)C[C@H]97)[C@H](O)C[C@@]8(C)[C@]6(C)CC[C@H]5C4(C)C)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C52H86O22/c1-22-31(56)35(60)38(63)42(68-22)74-41-37(62)33(58)24(19-54)70-45(41)71-25-20-66-44(40(34(25)59)73-43-39(64)36(61)32(57)23(18-53)69-43)72-30-10-11-48(5)26(46(30,2)3)8-12-49(6)27(48)9-13-52-28-16-47(4,65)14-15-51(28,21-67-52)29(55)17-50(49,52)7/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-,47-,48+,49+,50-,51+,52-/m0/s1
• InChIKey: LZUMOKWHTUFQPN-GVUKELEKSA-N
• XLogP: -1.96
• 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	-1.96
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,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-2-[(3S,4S,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13S,14R,17S,18R,20S)-2,20-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-2-[(3S,4S,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13S,14R,17S,18R,20S)-2,20-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 162929998) is (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-2-[(3S,4S,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13S,14R,17S,18R,20S)-2,20-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

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

The canonical SMILES for (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-2-[(3S,4S,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13S,14R,17S,18R,20S)-2,20-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CO[C@@H](O[C@H]4CC[C@@]5(C)[C@H]6CC[C@]78OC[C@@]9(CC[C@](C)(O)C[C@H]97)[C@H](O)C[C@@]8(C)[C@]6(C)CC[C@H]5C4(C)C)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is LZUMOKWHTUFQPN-GVUKELEKSA-N. The full InChI is InChI=1S/C52H86O22/c1-22-31(56)35(60)38(63)42(68-22)74-41-37(62)33(58)24(19-54)70-45(41)71-25-20-66-44(40(34(25)59)73-43-39(64)36(61)32(57)23(18-53)69-43)72-30-10-11-48(5)26(46(30,2)3)8-12-49(6)27(48)9-13-52-28-16-47(4,65)14-15-51(28,21-67-52)29(55)17-50(49,52)7/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-,47-,48+,49+,50-,51+,52-/m0/s1.

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

(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-2-[(3S,4S,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13S,14R,17S,18R,20S)-2,20-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 1063.24 g/mol, XLogP of -1.96, 10 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-2-[(3S,4S,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13S,14R,17S,18R,20S)-2,20-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 162929998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).