(1S,2S,4S,4'S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-4'-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18,19-triol

C45H74O22 — CID 10629740

About (1S,2S,4S,4'S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-4'-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18,19-triol

(1S,2S,4S,4'S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-4'-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18,19-triol (PubChem CID 10629740) has the molecular formula C45H74O22 and a molecular weight of 967.06 g/mol. Its IUPAC name is (1S,2S,4S,4'S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-4'-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18,19-triol.

Molecular Properties

• Compound Name: (1S,2S,4S,4'S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-4'-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18,19-triol
• PubChem CID: 10629740
• Molecular Formula: C45H74O22
• Molecular Weight: 967.06 g/mol
• Exact Mass: 966.47
• IUPAC Name: (1S,2S,4S,4'S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-4'-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18,19-triol
• SMILES: C[C@H]1CO[C@]2(C[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1C[C@H]3[C@@H]4C[C@@H](O)[C@@]5(O)C[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C45H74O22/c1-16-15-60-45(11-23(16)61-41-38(35(56)32(53)27(14-48)65-41)66-40-37(58)34(55)31(52)26(13-47)64-40)17(2)29-22(67-45)8-20-18-7-28(50)44(59)9-21(49)24(10-43(44,4)19(18)5-6-42(20,29)3)62-39-36(57)33(54)30(51)25(12-46)63-39/h16-41,46-59H,5-15H2,1-4H3/t16-,17-,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+/m0/s1
• InChIKey: LPKRWODJKKQGPU-PZEWQBFRSA-N
• XLogP: -4.71
• TPSA: 357.06 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.06
LogP ≤ 5	-4.71
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,4'S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-4'-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18,19-triol?

The IUPAC name of (1S,2S,4S,4'S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-4'-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18,19-triol (CID 10629740) is (1S,2S,4S,4'S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-4'-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18,19-triol.

What is the SMILES notation for (1S,2S,4S,4'S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-4'-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18,19-triol?

The canonical SMILES for (1S,2S,4S,4'S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-4'-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18,19-triol is C[C@H]1CO[C@]2(C[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1C[C@H]3[C@@H]4C[C@@H](O)[C@@]5(O)C[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of (1S,2S,4S,4'S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-4'-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18,19-triol?

The InChIKey is LPKRWODJKKQGPU-PZEWQBFRSA-N. The full InChI is InChI=1S/C45H74O22/c1-16-15-60-45(11-23(16)61-41-38(35(56)32(53)27(14-48)65-41)66-40-37(58)34(55)31(52)26(13-47)64-40)17(2)29-22(67-45)8-20-18-7-28(50)44(59)9-21(49)24(10-43(44,4)19(18)5-6-42(20,29)3)62-39-36(57)33(54)30(51)25(12-46)63-39/h16-41,46-59H,5-15H2,1-4H3/t16-,17-,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+/m0/s1.

What are the key properties of (1S,2S,4S,4'S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-4'-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18,19-triol?

(1S,2S,4S,4'S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-4'-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18,19-triol has a molecular weight of 967.06 g/mol, XLogP of -4.71, 9 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4S,4'S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-4'-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18,19-triol is sourced from PubChem (CID 10629740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).