(2S,3R,4S,5S,6R)-2-[(3R,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(4S,6R,7S,8R,9S,13R,16S,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-ethyloxane-3,4,5-triol

C57H94O27 — CID 89381462

About (2S,3R,4S,5S,6R)-2-[(3R,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(4S,6R,7S,8R,9S,13R,16S,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-ethyloxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(3R,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(4S,6R,7S,8R,9S,13R,16S,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-ethyloxane-3,4,5-triol (PubChem CID 89381462) has the molecular formula C57H94O27 and a molecular weight of 1211.35 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(3R,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(4S,6R,7S,8R,9S,13R,16S,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-ethyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[(3R,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(4S,6R,7S,8R,9S,13R,16S,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-ethyloxane-3,4,5-triol
• PubChem CID: 89381462
• Molecular Formula: C57H94O27
• Molecular Weight: 1211.35 g/mol
• Exact Mass: 1210.60
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(3R,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(4S,6R,7S,8R,9S,13R,16S,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-ethyloxane-3,4,5-triol
• SMILES: CC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5CC[C@]6(C)C7CC[C@@]8(C)C(C[C@@H]9O[C@]%10(CCC(C)CO%10)[C@@H](C)[C@@H]98)C7C[C@@H](O)C6C5)O[C@@H]4CO)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C57H94O27/c1-6-29-36(62)40(66)44(70)52(76-29)80-34-20-73-50(43(69)38(34)64)82-48-39(65)32(17-59)78-54(49(48)83-53-45(71)41(67)37(63)31(16-58)77-53)81-47-33(18-60)79-51(46(72)42(47)68)75-23-8-10-55(4)25-9-11-56(5)26(24(25)14-28(61)27(55)13-23)15-30-35(56)22(3)57(84-30)12-7-21(2)19-74-57/h21-54,58-72H,6-20H2,1-5H3/t21?,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-,51+,52-,53-,54-,55+,56-,57+/m0/s1
• InChIKey: YWDAPQNLEFBFIE-ZLHZUVJHSA-N
• XLogP: -4.06
• TPSA: 414.21 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.35
LogP ≤ 5	-4.06
H-Bond Donors ≤ 5	15
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 (2S,3R,4S,5S,6R)-2-[(3R,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(4S,6R,7S,8R,9S,13R,16S,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-ethyloxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[(3R,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(4S,6R,7S,8R,9S,13R,16S,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-ethyloxane-3,4,5-triol (CID 89381462) is (2S,3R,4S,5S,6R)-2-[(3R,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(4S,6R,7S,8R,9S,13R,16S,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-ethyloxane-3,4,5-triol.

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

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(3R,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(4S,6R,7S,8R,9S,13R,16S,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-ethyloxane-3,4,5-triol is CC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5CC[C@]6(C)C7CC[C@@]8(C)C(C[C@@H]9O[C@]%10(CCC(C)CO%10)[C@@H](C)[C@@H]98)C7C[C@@H](O)C6C5)O[C@@H]4CO)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.

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

The InChIKey is YWDAPQNLEFBFIE-ZLHZUVJHSA-N. The full InChI is InChI=1S/C57H94O27/c1-6-29-36(62)40(66)44(70)52(76-29)80-34-20-73-50(43(69)38(34)64)82-48-39(65)32(17-59)78-54(49(48)83-53-45(71)41(67)37(63)31(16-58)77-53)81-47-33(18-60)79-51(46(72)42(47)68)75-23-8-10-55(4)25-9-11-56(5)26(24(25)14-28(61)27(55)13-23)15-30-35(56)22(3)57(84-30)12-7-21(2)19-74-57/h21-54,58-72H,6-20H2,1-5H3/t21?,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-,51+,52-,53-,54-,55+,56-,57+/m0/s1.

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

(2S,3R,4S,5S,6R)-2-[(3R,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(4S,6R,7S,8R,9S,13R,16S,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-ethyloxane-3,4,5-triol has a molecular weight of 1211.35 g/mol, XLogP of -4.06, 14 rotatable bonds, 15 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[(3R,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(4S,6R,7S,8R,9S,13R,16S,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-ethyloxane-3,4,5-triol is sourced from PubChem (CID 89381462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).