2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[14-hydroxy-16-(hydroxymethyl)-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

C42H70O15 — CID 4626400

About 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[14-hydroxy-16-(hydroxymethyl)-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[14-hydroxy-16-(hydroxymethyl)-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 4626400) has the molecular formula C42H70O15 and a molecular weight of 815.01 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[14-hydroxy-16-(hydroxymethyl)-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[14-hydroxy-16-(hydroxymethyl)-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
• PubChem CID: 4626400
• Molecular Formula: C42H70O15
• Molecular Weight: 815.01 g/mol
• Exact Mass: 814.47
• IUPAC Name: 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[14-hydroxy-16-(hydroxymethyl)-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES: CC(C)(O)C1CCC(C)(C2C(O)CC3(C)C4CCC5C(C)(C)C(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CCC56CC46CCC23CO)O1
• InChI: InChI=1S/C42H70O15/c1-36(2)23-7-8-24-38(5)15-20(45)33(39(6)11-9-26(57-39)37(3,4)52)42(38,19-44)14-13-41(24)18-40(23,41)12-10-25(36)56-35-32(51)30(49)28(47)22(55-35)17-53-34-31(50)29(48)27(46)21(16-43)54-34/h20-35,43-52H,7-19H2,1-6H3
• InChIKey: CPPPESTUUSAHJH-UHFFFAOYSA-N
• XLogP: 0.09
• TPSA: 248.45 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.01
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[14-hydroxy-16-(hydroxymethyl)-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

The IUPAC name of 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[14-hydroxy-16-(hydroxymethyl)-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (CID 4626400) is 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[14-hydroxy-16-(hydroxymethyl)-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.

What is the SMILES notation for 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[14-hydroxy-16-(hydroxymethyl)-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

The canonical SMILES for 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[14-hydroxy-16-(hydroxymethyl)-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is CC(C)(O)C1CCC(C)(C2C(O)CC3(C)C4CCC5C(C)(C)C(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CCC56CC46CCC23CO)O1.

What is the InChIKey of 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[14-hydroxy-16-(hydroxymethyl)-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

The InChIKey is CPPPESTUUSAHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H70O15/c1-36(2)23-7-8-24-38(5)15-20(45)33(39(6)11-9-26(57-39)37(3,4)52)42(38,19-44)14-13-41(24)18-40(23,41)12-10-25(36)56-35-32(51)30(49)28(47)22(55-35)17-53-34-31(50)29(48)27(46)21(16-43)54-34/h20-35,43-52H,7-19H2,1-6H3.

What are the key properties of 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[14-hydroxy-16-(hydroxymethyl)-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[14-hydroxy-16-(hydroxymethyl)-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 815.01 g/mol, XLogP of 0.09, 9 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[14-hydroxy-16-(hydroxymethyl)-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 4626400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).