2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(Z)-7-hydroxy-2-methyl-6-[7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

C48H80O18 — CID 23874493

About 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(Z)-7-hydroxy-2-methyl-6-[7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(Z)-7-hydroxy-2-methyl-6-[7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 23874493) has the molecular formula C48H80O18 and a molecular weight of 945.15 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(Z)-7-hydroxy-2-methyl-6-[7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(Z)-7-hydroxy-2-methyl-6-[7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
• PubChem CID: 23874493
• Molecular Formula: C48H80O18
• Molecular Weight: 945.15 g/mol
• Exact Mass: 944.53
• IUPAC Name: 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(Z)-7-hydroxy-2-methyl-6-[7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES: C/C(=C/CCC(CO)C1CCC2(C)C3CCC4C(C)(C)C(OC5OC(CO)C(O)C(O)C5O)CCC45CC35CCC12C)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C48H80O18/c1-23(20-61-41-39(59)37(57)34(54)28(65-41)21-62-42-38(58)35(55)32(52)26(18-50)63-42)7-6-8-24(17-49)25-11-13-46(5)30-10-9-29-44(2,3)31(66-43-40(60)36(56)33(53)27(19-51)64-43)12-14-47(29)22-48(30,47)16-15-45(25,46)4/h7,24-43,49-60H,6,8-22H2,1-5H3/b23-7-
• InChIKey: BTWJNMVXJVRVRM-FINSYCMTSA-N
• XLogP: -0.41
• TPSA: 298.14 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.15
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(Z)-7-hydroxy-2-methyl-6-[7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

The IUPAC name of 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(Z)-7-hydroxy-2-methyl-6-[7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (CID 23874493) is 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(Z)-7-hydroxy-2-methyl-6-[7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-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-[(Z)-7-hydroxy-2-methyl-6-[7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

The canonical SMILES for 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(Z)-7-hydroxy-2-methyl-6-[7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is C/C(=C/CCC(CO)C1CCC2(C)C3CCC4C(C)(C)C(OC5OC(CO)C(O)C(O)C5O)CCC45CC35CCC12C)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-[(Z)-7-hydroxy-2-methyl-6-[7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

The InChIKey is BTWJNMVXJVRVRM-FINSYCMTSA-N. The full InChI is InChI=1S/C48H80O18/c1-23(20-61-41-39(59)37(57)34(54)28(65-41)21-62-42-38(58)35(55)32(52)26(18-50)63-42)7-6-8-24(17-49)25-11-13-46(5)30-10-9-29-44(2,3)31(66-43-40(60)36(56)33(53)27(19-51)64-43)12-14-47(29)22-48(30,47)16-15-45(25,46)4/h7,24-43,49-60H,6,8-22H2,1-5H3/b23-7-.

What are the key properties of 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(Z)-7-hydroxy-2-methyl-6-[7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(Z)-7-hydroxy-2-methyl-6-[7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 945.15 g/mol, XLogP of -0.41, 15 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(Z)-7-hydroxy-2-methyl-6-[7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 23874493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).