(2R,3S,4R,5S)-2-[(2R,3S,4R,5S,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[(1S,2R,4R,5'R,6S,7R,8S,9S,12S,13R,15R,16R,18R,19R)-15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol

C50H82O24 — CID 162879267

About (2R,3S,4R,5S)-2-[(2R,3S,4R,5S,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[(1S,2R,4R,5'R,6S,7R,8S,9S,12S,13R,15R,16R,18R,19R)-15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol

(2R,3S,4R,5S)-2-[(2R,3S,4R,5S,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[(1S,2R,4R,5'R,6S,7R,8S,9S,12S,13R,15R,16R,18R,19R)-15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol (PubChem CID 162879267) has the molecular formula C50H82O24 and a molecular weight of 1067.18 g/mol. Its IUPAC name is (2R,3S,4R,5S)-2-[(2R,3S,4R,5S,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[(1S,2R,4R,5'R,6S,7R,8S,9S,12S,13R,15R,16R,18R,19R)-15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-2-[(2R,3S,4R,5S,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[(1S,2R,4R,5'R,6S,7R,8S,9S,12S,13R,15R,16R,18R,19R)-15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol
• PubChem CID: 162879267
• Molecular Formula: C50H82O24
• Molecular Weight: 1067.18 g/mol
• Exact Mass: 1066.52
• IUPAC Name: (2R,3S,4R,5S)-2-[(2R,3S,4R,5S,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[(1S,2R,4R,5'R,6S,7R,8S,9S,12S,13R,15R,16R,18R,19R)-15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol
• SMILES: C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4C[C@@H](O)[C@@H]5C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O[C@H]8OC[C@H](O)[C@@H](O)[C@@H]8O)[C@@H]7O)[C@@H](O)[C@@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C
• InChI: InChI=1S/C50H82O24/c1-18-5-8-50(66-16-18)19(2)32-28(74-50)10-22-20-9-24(54)23-11-27(25(55)12-49(23,4)21(20)6-7-48(22,32)3)67-45-39(63)37(61)41(31(15-53)70-45)71-47-43(36(60)34(58)29(13-51)69-47)73-46-40(64)42(35(59)30(14-52)68-46)72-44-38(62)33(57)26(56)17-65-44/h18-47,51-64H,5-17H2,1-4H3/t18-,19-,20+,21+,22-,23+,24-,25-,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+/m1/s1
• InChIKey: LORHWUGSIKROFX-UQYOWNSTSA-N
• XLogP: -4.33
• TPSA: 375.52 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.18
LogP ≤ 5	-4.33
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-2-[(2R,3S,4R,5S,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[(1S,2R,4R,5'R,6S,7R,8S,9S,12S,13R,15R,16R,18R,19R)-15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol?

The IUPAC name of (2R,3S,4R,5S)-2-[(2R,3S,4R,5S,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[(1S,2R,4R,5'R,6S,7R,8S,9S,12S,13R,15R,16R,18R,19R)-15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol (CID 162879267) is (2R,3S,4R,5S)-2-[(2R,3S,4R,5S,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[(1S,2R,4R,5'R,6S,7R,8S,9S,12S,13R,15R,16R,18R,19R)-15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4R,5S)-2-[(2R,3S,4R,5S,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[(1S,2R,4R,5'R,6S,7R,8S,9S,12S,13R,15R,16R,18R,19R)-15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4R,5S)-2-[(2R,3S,4R,5S,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[(1S,2R,4R,5'R,6S,7R,8S,9S,12S,13R,15R,16R,18R,19R)-15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol is C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4C[C@@H](O)[C@@H]5C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O[C@H]8OC[C@H](O)[C@@H](O)[C@@H]8O)[C@@H]7O)[C@@H](O)[C@@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C.

What is the InChIKey of (2R,3S,4R,5S)-2-[(2R,3S,4R,5S,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[(1S,2R,4R,5'R,6S,7R,8S,9S,12S,13R,15R,16R,18R,19R)-15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol?

The InChIKey is LORHWUGSIKROFX-UQYOWNSTSA-N. The full InChI is InChI=1S/C50H82O24/c1-18-5-8-50(66-16-18)19(2)32-28(74-50)10-22-20-9-24(54)23-11-27(25(55)12-49(23,4)21(20)6-7-48(22,32)3)67-45-39(63)37(61)41(31(15-53)70-45)71-47-43(36(60)34(58)29(13-51)69-47)73-46-40(64)42(35(59)30(14-52)68-46)72-44-38(62)33(57)26(56)17-65-44/h18-47,51-64H,5-17H2,1-4H3/t18-,19-,20+,21+,22-,23+,24-,25-,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+/m1/s1.

What are the key properties of (2R,3S,4R,5S)-2-[(2R,3S,4R,5S,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[(1S,2R,4R,5'R,6S,7R,8S,9S,12S,13R,15R,16R,18R,19R)-15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol?

(2R,3S,4R,5S)-2-[(2R,3S,4R,5S,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[(1S,2R,4R,5'R,6S,7R,8S,9S,12S,13R,15R,16R,18R,19R)-15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol has a molecular weight of 1067.18 g/mol, XLogP of -4.33, 11 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S)-2-[(2R,3S,4R,5S,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[(1S,2R,4R,5'R,6S,7R,8S,9S,12S,13R,15R,16R,18R,19R)-15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 162879267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).