6-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-3-yl]oxyhexane-1,2,3,4,5-pentol

C50H85NO22 — CID 139292111

About 6-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-3-yl]oxyhexane-1,2,3,4,5-pentol

6-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-3-yl]oxyhexane-1,2,3,4,5-pentol (PubChem CID 139292111) has the molecular formula C50H85NO22 and a molecular weight of 1052.21 g/mol. Its IUPAC name is 6-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-3-yl]oxyhexane-1,2,3,4,5-pentol.

Molecular Properties

• Compound Name: 6-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-3-yl]oxyhexane-1,2,3,4,5-pentol
• PubChem CID: 139292111
• Molecular Formula: C50H85NO22
• Molecular Weight: 1052.21 g/mol
• Exact Mass: 1051.56
• IUPAC Name: 6-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-3-yl]oxyhexane-1,2,3,4,5-pentol
• SMILES: CC1CCC2(NC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(O)C(O)C(O)C8O)C7OCC(O)C(O)C(O)C(O)CO)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C
• InChI: InChI=1S/C50H85NO22/c1-20-7-12-50(51-15-20)21(2)32-29(73-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)67-45-40(64)37(61)41(31(18-54)69-45)70-47-43(66-19-28(56)34(58)33(57)27(55)16-52)42(35(59)30(17-53)68-47)71-46-39(63)36(60)38(62)44(65)72-46/h20-47,51-65H,5-19H2,1-4H3
• InChIKey: VTANYFPAYZXUQR-UHFFFAOYSA-N
• XLogP: -3.74
• TPSA: 369.09 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.21
LogP ≤ 5	-3.74
H-Bond Donors ≤ 5	15
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 6-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-3-yl]oxyhexane-1,2,3,4,5-pentol?

The IUPAC name of 6-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-3-yl]oxyhexane-1,2,3,4,5-pentol (CID 139292111) is 6-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-3-yl]oxyhexane-1,2,3,4,5-pentol.

What is the SMILES notation for 6-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-3-yl]oxyhexane-1,2,3,4,5-pentol?

The canonical SMILES for 6-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-3-yl]oxyhexane-1,2,3,4,5-pentol is CC1CCC2(NC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(O)C(O)C(O)C8O)C7OCC(O)C(O)C(O)C(O)CO)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C.

What is the InChIKey of 6-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-3-yl]oxyhexane-1,2,3,4,5-pentol?

The InChIKey is VTANYFPAYZXUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H85NO22/c1-20-7-12-50(51-15-20)21(2)32-29(73-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)67-45-40(64)37(61)41(31(18-54)69-45)70-47-43(66-19-28(56)34(58)33(57)27(55)16-52)42(35(59)30(17-53)68-47)71-46-39(63)36(60)38(62)44(65)72-46/h20-47,51-65H,5-19H2,1-4H3.

What are the key properties of 6-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-3-yl]oxyhexane-1,2,3,4,5-pentol?

6-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-3-yl]oxyhexane-1,2,3,4,5-pentol has a molecular weight of 1052.21 g/mol, XLogP of -3.74, 15 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-3-yl]oxyhexane-1,2,3,4,5-pentol is sourced from PubChem (CID 139292111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).