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

C45H74O17 — CID 125040283

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

(2S,3S,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[(1S,2R,4R,5'R,6S,7R,8S,9R,12R,13R,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 125040283) has the molecular formula C45H74O17 and a molecular weight of 887.07 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[(1S,2R,4R,5'R,6S,7R,8S,9R,12R,13R,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3S,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[(1S,2R,4R,5'R,6S,7R,8S,9R,12R,13R,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 125040283
• Molecular Formula: C45H74O17
• Molecular Weight: 887.07 g/mol
• Exact Mass: 886.49
• IUPAC Name: (2S,3S,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[(1S,2R,4R,5'R,6S,7R,8S,9R,12R,13R,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O[C@H]6O[C@@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]7O)[C@H](O[C@@H]7O[C@H](C)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]1[C@H]2C
• InChI: InChI=1S/C45H74O17/c1-19-8-13-45(56-17-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)58-42-38(54)35(51)39(61-41-37(53)33(49)31(47)21(3)57-41)29(60-42)18-55-40-36(52)34(50)32(48)28(16-46)59-40/h19-42,46-54H,6-18H2,1-5H3/t19-,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: UBMCTHWOOSUTHL-UCNAVYQASA-N
• XLogP: 0.29
• TPSA: 255.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.07
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[(1S,2R,4R,5'R,6S,7R,8S,9R,12R,13R,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 125040283) is (2S,3S,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[(1S,2R,4R,5'R,6S,7R,8S,9R,12R,13R,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

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

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

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

The InChIKey is UBMCTHWOOSUTHL-UCNAVYQASA-N. The full InChI is InChI=1S/C45H74O17/c1-19-8-13-45(56-17-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)58-42-38(54)35(51)39(61-41-37(53)33(49)31(47)21(3)57-41)29(60-42)18-55-40-36(52)34(50)32(48)28(16-46)59-40/h19-42,46-54H,6-18H2,1-5H3/t19-,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 (2S,3S,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[(1S,2R,4R,5'R,6S,7R,8S,9R,12R,13R,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,3S,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[(1S,2R,4R,5'R,6S,7R,8S,9R,12R,13R,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 887.07 g/mol, XLogP of 0.29, 8 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[(1S,2R,4R,5'R,6S,7R,8S,9R,12R,13R,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 125040283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).