2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[6-[18-hydroxy-1,6,6,12,16-pentamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-2-methylhept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

C48H80O19 — CID 85246700

About 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[6-[18-hydroxy-1,6,6,12,16-pentamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-2-methylhept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[6-[18-hydroxy-1,6,6,12,16-pentamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-2-methylhept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 85246700) has the molecular formula C48H80O19 and a molecular weight of 961.15 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[6-[18-hydroxy-1,6,6,12,16-pentamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-2-methylhept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[6-[18-hydroxy-1,6,6,12,16-pentamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-2-methylhept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
• PubChem CID: 85246700
• Molecular Formula: C48H80O19
• Molecular Weight: 961.15 g/mol
• Exact Mass: 960.53
• IUPAC Name: 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[6-[18-hydroxy-1,6,6,12,16-pentamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-2-methylhept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES: CC(=CCCC(C)C1CCC2(C)C3CC4OC45C(CCC(OC4OC(CO)C(O)C(O)C4O)C5(C)C)C3(C)C(O)CC12C)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C48H80O19/c1-21(19-61-41-39(59)37(57)34(54)26(65-41)20-62-42-38(58)35(55)32(52)24(17-49)63-42)9-8-10-22(2)23-13-14-45(5)28-15-31-48(67-31)27(47(28,7)29(51)16-46(23,45)6)11-12-30(44(48,3)4)66-43-40(60)36(56)33(53)25(18-50)64-43/h9,22-43,49-60H,8,10-20H2,1-7H3
• InChIKey: XWICPXZADRKUAR-UHFFFAOYSA-N
• XLogP: -1.04
• TPSA: 310.67 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.15
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[6-[18-hydroxy-1,6,6,12,16-pentamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-2-methylhept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

The IUPAC name of 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[6-[18-hydroxy-1,6,6,12,16-pentamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-2-methylhept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (CID 85246700) is 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[6-[18-hydroxy-1,6,6,12,16-pentamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-2-methylhept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.

What is the SMILES notation for 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[6-[18-hydroxy-1,6,6,12,16-pentamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-2-methylhept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

The canonical SMILES for 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[6-[18-hydroxy-1,6,6,12,16-pentamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-2-methylhept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is CC(=CCCC(C)C1CCC2(C)C3CC4OC45C(CCC(OC4OC(CO)C(O)C(O)C4O)C5(C)C)C3(C)C(O)CC12C)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[6-[18-hydroxy-1,6,6,12,16-pentamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-2-methylhept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

The InChIKey is XWICPXZADRKUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H80O19/c1-21(19-61-41-39(59)37(57)34(54)26(65-41)20-62-42-38(58)35(55)32(52)24(17-49)63-42)9-8-10-22(2)23-13-14-45(5)28-15-31-48(67-31)27(47(28,7)29(51)16-46(23,45)6)11-12-30(44(48,3)4)66-43-40(60)36(56)33(53)25(18-50)64-43/h9,22-43,49-60H,8,10-20H2,1-7H3.

What are the key properties of 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[6-[18-hydroxy-1,6,6,12,16-pentamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-2-methylhept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[6-[18-hydroxy-1,6,6,12,16-pentamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-2-methylhept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 961.15 g/mol, XLogP of -1.04, 14 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[6-[18-hydroxy-1,6,6,12,16-pentamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-2-methylhept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 85246700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).