(2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6S)-2-[(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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C45H74O20 — CID 162988747

About (2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6S)-2-[(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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6S)-2-[(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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162988747) has the molecular formula C45H74O20 and a molecular weight of 935.07 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6S)-2-[(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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6S)-2-[(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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162988747
• Molecular Formula: C45H74O20
• Molecular Weight: 935.07 g/mol
• Exact Mass: 934.48
• IUPAC Name: (2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6S)-2-[(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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-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](O[C@H]7O[C@@H](CO)[C@H](O[C@H]8O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]8O)[C@@H](O)[C@@H]7O)[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/C45H74O20/c1-17-5-8-45(58-16-17)18(2)30-26(65-45)10-21-19-9-23(49)22-11-25(24(50)12-44(22,4)20(19)6-7-43(21,30)3)59-42-37(57)39(32(52)28(14-47)61-42)64-41-36(56)34(54)38(29(15-48)62-41)63-40-35(55)33(53)31(51)27(13-46)60-40/h17-42,46-57H,5-16H2,1-4H3/t17-,18-,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+/m1/s1
• InChIKey: WNUPZJYXYIAQJU-KRWUNRDUSA-N
• XLogP: -2.79
• TPSA: 316.60 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.07
LogP ≤ 5	-2.79
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6S)-2-[(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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6S)-2-[(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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162988747) is (2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6S)-2-[(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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6S)-2-[(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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6S)-2-[(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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-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](O[C@H]7O[C@@H](CO)[C@H](O[C@H]8O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]8O)[C@@H](O)[C@@H]7O)[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,5R,6S)-2-[(2S,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6S)-2-[(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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is WNUPZJYXYIAQJU-KRWUNRDUSA-N. The full InChI is InChI=1S/C45H74O20/c1-17-5-8-45(58-16-17)18(2)30-26(65-45)10-21-19-9-23(49)22-11-25(24(50)12-44(22,4)20(19)6-7-43(21,30)3)59-42-37(57)39(32(52)28(14-47)61-42)64-41-36(56)34(54)38(29(15-48)62-41)63-40-35(55)33(53)31(51)27(13-46)60-40/h17-42,46-57H,5-16H2,1-4H3/t17-,18-,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+/m1/s1.

What are the key properties of (2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6S)-2-[(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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6S)-2-[(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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 935.07 g/mol, XLogP of -2.79, 9 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6S)-2-[(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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162988747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).