(1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-[(2R,3R,4R,5R,6S)-5-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one

C55H88O27 — CID 162929237

About (1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-[(2R,3R,4R,5R,6S)-5-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one

(1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-[(2R,3R,4R,5R,6S)-5-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one (PubChem CID 162929237) has the molecular formula C55H88O27 and a molecular weight of 1181.28 g/mol. Its IUPAC name is (1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-[(2R,3R,4R,5R,6S)-5-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one.

Molecular Properties

• Compound Name: (1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-[(2R,3R,4R,5R,6S)-5-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
• PubChem CID: 162929237
• Molecular Formula: C55H88O27
• Molecular Weight: 1181.28 g/mol
• Exact Mass: 1180.55
• IUPAC Name: (1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-[(2R,3R,4R,5R,6S)-5-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
• 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](O[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]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)CC[C@@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C55H88O27/c1-20-7-10-55(73-17-20)21(2)34-29(82-55)12-26-24-6-5-22-11-23(8-9-53(22,3)25(24)13-33(61)54(26,34)4)74-50-42(69)39(66)44(32(16-58)77-50)78-52-47(46(38(65)31(15-57)76-52)80-49-41(68)36(63)28(60)19-72-49)81-51-43(70)45(37(64)30(14-56)75-51)79-48-40(67)35(62)27(59)18-71-48/h20-32,34-52,56-60,62-70H,5-19H2,1-4H3/t20-,21+,22+,23+,24+,25+,26-,27+,28+,29+,30+,31-,32+,34+,35-,36-,37+,38+,39-,40+,41-,42-,43-,44+,45-,46+,47-,48+,49+,50-,51+,52-,53-,54-,55-/m1/s1
• InChIKey: VRHRSSKYXDMEDI-JDLKVMJXSA-N
• XLogP: -4.63
• TPSA: 411.05 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 13
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.28
LogP ≤ 5	-4.63
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-[(2R,3R,4R,5R,6S)-5-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one?

The IUPAC name of (1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-[(2R,3R,4R,5R,6S)-5-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one (CID 162929237) is (1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-[(2R,3R,4R,5R,6S)-5-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one.

What is the SMILES notation for (1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-[(2R,3R,4R,5R,6S)-5-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one?

The canonical SMILES for (1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-[(2R,3R,4R,5R,6S)-5-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one 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](O[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]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)CC[C@@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of (1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-[(2R,3R,4R,5R,6S)-5-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one?

The InChIKey is VRHRSSKYXDMEDI-JDLKVMJXSA-N. The full InChI is InChI=1S/C55H88O27/c1-20-7-10-55(73-17-20)21(2)34-29(82-55)12-26-24-6-5-22-11-23(8-9-53(22,3)25(24)13-33(61)54(26,34)4)74-50-42(69)39(66)44(32(16-58)77-50)78-52-47(46(38(65)31(15-57)76-52)80-49-41(68)36(63)28(60)19-72-49)81-51-43(70)45(37(64)30(14-56)75-51)79-48-40(67)35(62)27(59)18-71-48/h20-32,34-52,56-60,62-70H,5-19H2,1-4H3/t20-,21+,22+,23+,24+,25+,26-,27+,28+,29+,30+,31-,32+,34+,35-,36-,37+,38+,39-,40+,41-,42-,43-,44+,45-,46+,47-,48+,49+,50-,51+,52-,53-,54-,55-/m1/s1.

What are the key properties of (1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-[(2R,3R,4R,5R,6S)-5-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one?

(1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-[(2R,3R,4R,5R,6S)-5-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one has a molecular weight of 1181.28 g/mol, XLogP of -4.63, 13 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-[(2R,3R,4R,5R,6S)-5-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one is sourced from PubChem (CID 162929237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).