(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-18-ethenyl-16-hydroxy-2,6,6,10,16-pentamethyl-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-5-hydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C50H80O21 — CID 152743325

About (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-18-ethenyl-16-hydroxy-2,6,6,10,16-pentamethyl-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-5-hydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-18-ethenyl-16-hydroxy-2,6,6,10,16-pentamethyl-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-5-hydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 152743325) has the molecular formula C50H80O21 and a molecular weight of 1017.17 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-18-ethenyl-16-hydroxy-2,6,6,10,16-pentamethyl-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-5-hydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-18-ethenyl-16-hydroxy-2,6,6,10,16-pentamethyl-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-5-hydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 152743325
• Molecular Formula: C50H80O21
• Molecular Weight: 1017.17 g/mol
• Exact Mass: 1016.52
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-18-ethenyl-16-hydroxy-2,6,6,10,16-pentamethyl-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-5-hydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: 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](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@@]34CO[C@@]2(C4)O1
• InChI: InChI=1S/C50H80O21/c1-8-22-15-48(7,61)40-23-9-10-28-46(5)13-12-29(45(3,4)27(46)11-14-47(28,6)49(23)19-50(40,71-22)64-20-49)67-43-39(70-42-36(60)33(57)30(54)21(2)65-42)37(25(53)18-63-43)68-44-38(34(58)32(56)26(16-51)66-44)69-41-35(59)31(55)24(52)17-62-41/h8,21-44,51-61H,1,9-20H2,2-7H3/t21-,22-,23+,24+,25-,26+,27-,28+,29-,30-,31-,32+,33+,34-,35+,36+,37-,38+,39+,40-,41-,42-,43-,44-,46-,47+,48-,49-,50-/m0/s1
• InChIKey: CJJVPWAZSXVOOK-IGTKYRGASA-N
• XLogP: -1.32
• TPSA: 314.83 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.17
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

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 (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-18-ethenyl-16-hydroxy-2,6,6,10,16-pentamethyl-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-5-hydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-18-ethenyl-16-hydroxy-2,6,6,10,16-pentamethyl-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-5-hydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 152743325) is (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-18-ethenyl-16-hydroxy-2,6,6,10,16-pentamethyl-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-5-hydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-18-ethenyl-16-hydroxy-2,6,6,10,16-pentamethyl-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-5-hydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-18-ethenyl-16-hydroxy-2,6,6,10,16-pentamethyl-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-5-hydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is 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](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@@]34CO[C@@]2(C4)O1.

What is the InChIKey of (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-18-ethenyl-16-hydroxy-2,6,6,10,16-pentamethyl-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-5-hydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is CJJVPWAZSXVOOK-IGTKYRGASA-N. The full InChI is InChI=1S/C50H80O21/c1-8-22-15-48(7,61)40-23-9-10-28-46(5)13-12-29(45(3,4)27(46)11-14-47(28,6)49(23)19-50(40,71-22)64-20-49)67-43-39(70-42-36(60)33(57)30(54)21(2)65-42)37(25(53)18-63-43)68-44-38(34(58)32(56)26(16-51)66-44)69-41-35(59)31(55)24(52)17-62-41/h8,21-44,51-61H,1,9-20H2,2-7H3/t21-,22-,23+,24+,25-,26+,27-,28+,29-,30-,31-,32+,33+,34-,35+,36+,37-,38+,39+,40-,41-,42-,43-,44-,46-,47+,48-,49-,50-/m0/s1.

What are the key properties of (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-18-ethenyl-16-hydroxy-2,6,6,10,16-pentamethyl-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-5-hydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-18-ethenyl-16-hydroxy-2,6,6,10,16-pentamethyl-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-5-hydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 1017.17 g/mol, XLogP of -1.32, 10 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-18-ethenyl-16-hydroxy-2,6,6,10,16-pentamethyl-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-5-hydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 152743325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).