2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-yl)oxy]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C50H83NO21 — CID 162870962

About 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-yl)oxy]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-yl)oxy]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162870962) has the molecular formula C50H83NO21 and a molecular weight of 1034.20 g/mol. Its IUPAC name is 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-yl)oxy]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-yl)oxy]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162870962
• Molecular Formula: C50H83NO21
• Molecular Weight: 1034.20 g/mol
• Exact Mass: 1033.55
• IUPAC Name: 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-yl)oxy]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC1CC(O)C2C(C)C3C(CC4C5CCC6CC(OC7OC(CO)C(OC8OC(CO)C(O)C(OC9OCC(O)C(O)C9O)C8OC8OC(CO)C(O)C(O)C8O)C(O)C7O)CCC6(C)C5CCC43C)N2C1
• InChI: InChI=1S/C50H83NO21/c1-19-11-27(55)33-20(2)32-26(51(33)14-19)13-25-23-6-5-21-12-22(7-9-49(21,3)24(23)8-10-50(25,32)4)66-46-41(64)38(61)42(31(17-54)69-46)70-48-44(72-47-40(63)37(60)35(58)29(15-52)67-47)43(36(59)30(16-53)68-48)71-45-39(62)34(57)28(56)18-65-45/h19-48,52-64H,5-18H2,1-4H3
• InChIKey: OVPNHMAOZKIAEW-UHFFFAOYSA-N
• XLogP: -3.36
• TPSA: 340.07 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.20
LogP ≤ 5	-3.36
H-Bond Donors ≤ 5	13
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 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-yl)oxy]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-yl)oxy]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162870962) is 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-yl)oxy]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-yl)oxy]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-yl)oxy]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC1CC(O)C2C(C)C3C(CC4C5CCC6CC(OC7OC(CO)C(OC8OC(CO)C(O)C(OC9OCC(O)C(O)C9O)C8OC8OC(CO)C(O)C(O)C8O)C(O)C7O)CCC6(C)C5CCC43C)N2C1.

What is the InChIKey of 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-yl)oxy]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is OVPNHMAOZKIAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H83NO21/c1-19-11-27(55)33-20(2)32-26(51(33)14-19)13-25-23-6-5-21-12-22(7-9-49(21,3)24(23)8-10-50(25,32)4)66-46-41(64)38(61)42(31(17-54)69-46)70-48-44(72-47-40(63)37(60)35(58)29(15-52)67-47)43(36(59)30(16-53)68-48)71-45-39(62)34(57)28(56)18-65-45/h19-48,52-64H,5-18H2,1-4H3.

What are the key properties of 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-yl)oxy]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-yl)oxy]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1034.20 g/mol, XLogP of -3.36, 11 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-yl)oxy]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162870962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).