(4S,6R)-2-[(2S,3R,5R)-2-[(2R,3R,4R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,6R,9S,13S,16R)-15-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)-4-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C50H82O23 — CID 5318634

About (4S,6R)-2-[(2S,3R,5R)-2-[(2R,3R,4R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,6R,9S,13S,16R)-15-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)-4-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(4S,6R)-2-[(2S,3R,5R)-2-[(2R,3R,4R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,6R,9S,13S,16R)-15-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)-4-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 5318634) has the molecular formula C50H82O23 and a molecular weight of 1051.18 g/mol. Its IUPAC name is (4S,6R)-2-[(2S,3R,5R)-2-[(2R,3R,4R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,6R,9S,13S,16R)-15-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)-4-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (4S,6R)-2-[(2S,3R,5R)-2-[(2R,3R,4R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,6R,9S,13S,16R)-15-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)-4-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 5318634
• Molecular Formula: C50H82O23
• Molecular Weight: 1051.18 g/mol
• Exact Mass: 1050.52
• IUPAC Name: (4S,6R)-2-[(2S,3R,5R)-2-[(2R,3R,4R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,6R,9S,13S,16R)-15-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)-4-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC1CC[C@@]2(OC1)OC1CC3[C@@H]4CCC5C[C@@H](OC6O[C@H](CO)[C@H](O[C@@H]7OC(CO)[C@@H](O)C(O[C@@H]8OC[C@@H](O)C(O)[C@H]8O)[C@H]7OC7O[C@H](CO)C(O)[C@H](O)C7O)[C@H](O)C6O)C(O)C[C@]5(C)C4CC[C@]3(C)C1C2C
• InChI: InChI=1S/C50H82O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-64-44/h19-47,51-63H,5-18H2,1-4H3/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?,46?,47+,48+,49+,50-/m1/s1
• InChIKey: AULWDENWMBJIIQ-PHBHUKFLSA-N
• XLogP: -3.30
• TPSA: 355.29 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.18
LogP ≤ 5	-3.30
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-2-[(2S,3R,5R)-2-[(2R,3R,4R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,6R,9S,13S,16R)-15-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)-4-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (4S,6R)-2-[(2S,3R,5R)-2-[(2R,3R,4R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,6R,9S,13S,16R)-15-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)-4-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 5318634) is (4S,6R)-2-[(2S,3R,5R)-2-[(2R,3R,4R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,6R,9S,13S,16R)-15-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)-4-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (4S,6R)-2-[(2S,3R,5R)-2-[(2R,3R,4R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,6R,9S,13S,16R)-15-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)-4-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (4S,6R)-2-[(2S,3R,5R)-2-[(2R,3R,4R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,6R,9S,13S,16R)-15-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)-4-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC1CC[C@@]2(OC1)OC1CC3[C@@H]4CCC5C[C@@H](OC6O[C@H](CO)[C@H](O[C@@H]7OC(CO)[C@@H](O)C(O[C@@H]8OC[C@@H](O)C(O)[C@H]8O)[C@H]7OC7O[C@H](CO)C(O)[C@H](O)C7O)[C@H](O)C6O)C(O)C[C@]5(C)C4CC[C@]3(C)C1C2C.

What is the InChIKey of (4S,6R)-2-[(2S,3R,5R)-2-[(2R,3R,4R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,6R,9S,13S,16R)-15-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)-4-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is AULWDENWMBJIIQ-PHBHUKFLSA-N. The full InChI is InChI=1S/C50H82O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-64-44/h19-47,51-63H,5-18H2,1-4H3/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?,46?,47+,48+,49+,50-/m1/s1.

What are the key properties of (4S,6R)-2-[(2S,3R,5R)-2-[(2R,3R,4R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,6R,9S,13S,16R)-15-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)-4-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(4S,6R)-2-[(2S,3R,5R)-2-[(2R,3R,4R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,6R,9S,13S,16R)-15-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)-4-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1051.18 g/mol, XLogP of -3.30, 11 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R)-2-[(2S,3R,5R)-2-[(2R,3R,4R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,6R,9S,13S,16R)-15-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)-4-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 5318634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).