(1R,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S)-3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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

C56H90O26 — CID 10630130

About (1R,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S)-3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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

(1R,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S)-3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 10630130) has the molecular formula C56H90O26 and a molecular weight of 1179.31 g/mol. Its IUPAC name is (1R,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S)-3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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: (1R,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S)-3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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: 10630130
• Molecular Formula: C56H90O26
• Molecular Weight: 1179.31 g/mol
• Exact Mass: 1178.57
• IUPAC Name: (1R,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S)-3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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: CC1C2C(C[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]9OC[C@](C)(CO)[C@H]9O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@]12CC[C@@H](C)CO2
• InChI: InChI=1S/C56H90O26/c1-22-8-11-56(73-18-22)23(2)35-29(82-56)13-28-26-7-6-24-12-25(9-10-54(24,4)27(26)14-34(61)55(28,35)5)74-49-43(69)40(66)44(32(17-59)77-49)79-51-46(81-50-42(68)39(65)36(62)30(15-57)75-50)45(38(64)31(16-58)76-51)80-48-41(67)37(63)33(19-71-48)78-52-47(70)53(3,20-60)21-72-52/h22-33,35-52,57-60,62-70H,6-21H2,1-5H3/t22-,23?,24+,25+,26-,27+,28+,29?,30-,31-,32-,33-,35?,36-,37+,38-,39+,40-,41-,42-,43-,44+,45+,46-,47+,48+,49-,50+,51+,52+,53+,54+,55-,56-/m1/s1
• InChIKey: MEYRFHSIHUVMSM-NPTYMYIFSA-N
• XLogP: -3.35
• TPSA: 390.82 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 26
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.31
LogP ≤ 5	-3.35
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S)-3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 (1R,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S)-3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 10630130) is (1R,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S)-3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 (1R,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S)-3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 (1R,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S)-3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 CC1C2C(C[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]9OC[C@](C)(CO)[C@H]9O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@]12CC[C@@H](C)CO2.

What is the InChIKey of (1R,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S)-3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 MEYRFHSIHUVMSM-NPTYMYIFSA-N. The full InChI is InChI=1S/C56H90O26/c1-22-8-11-56(73-18-22)23(2)35-29(82-56)13-28-26-7-6-24-12-25(9-10-54(24,4)27(26)14-34(61)55(28,35)5)74-49-43(69)40(66)44(32(17-59)77-49)79-51-46(81-50-42(68)39(65)36(62)30(15-57)75-50)45(38(64)31(16-58)76-51)80-48-41(67)37(63)33(19-71-48)78-52-47(70)53(3,20-60)21-72-52/h22-33,35-52,57-60,62-70H,6-21H2,1-5H3/t22-,23?,24+,25+,26-,27+,28+,29?,30-,31-,32-,33-,35?,36-,37+,38-,39+,40-,41-,42-,43-,44+,45+,46-,47+,48+,49-,50+,51+,52+,53+,54+,55-,56-/m1/s1.

What are the key properties of (1R,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S)-3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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?

(1R,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S)-3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 1179.31 g/mol, XLogP of -3.35, 14 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S)-3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 10630130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).