2-(hydroxymethyl)-6-[[7,7,12,16-tetramethyl-15-(3,5,6-trihydroxy-6-methylheptan-2-yl)-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol

C41H70O14 — CID 75149467

About 2-(hydroxymethyl)-6-[[7,7,12,16-tetramethyl-15-(3,5,6-trihydroxy-6-methylheptan-2-yl)-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[[7,7,12,16-tetramethyl-15-(3,5,6-trihydroxy-6-methylheptan-2-yl)-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol (PubChem CID 75149467) has the molecular formula C41H70O14 and a molecular weight of 787.00 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[[7,7,12,16-tetramethyl-15-(3,5,6-trihydroxy-6-methylheptan-2-yl)-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-(hydroxymethyl)-6-[[7,7,12,16-tetramethyl-15-(3,5,6-trihydroxy-6-methylheptan-2-yl)-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
• PubChem CID: 75149467
• Molecular Formula: C41H70O14
• Molecular Weight: 787.00 g/mol
• Exact Mass: 786.48
• IUPAC Name: 2-(hydroxymethyl)-6-[[7,7,12,16-tetramethyl-15-(3,5,6-trihydroxy-6-methylheptan-2-yl)-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
• SMILES: CC(C(O)CC(O)C(C)(C)O)C1C(OC2OC(CO)C(O)C(O)C2O)CC2(C)C3CCC4C(C)(C)C(OC5OCC(O)C(O)C5O)CCC45CC35CCC12C
• InChI: InChI=1S/C41H70O14/c1-19(20(43)14-26(45)37(4,5)51)28-22(53-35-33(50)31(48)30(47)23(16-42)54-35)15-39(7)25-9-8-24-36(2,3)27(55-34-32(49)29(46)21(44)17-52-34)10-11-40(24)18-41(25,40)13-12-38(28,39)6/h19-35,42-51H,8-18H2,1-7H3
• InChIKey: NBEGGPDIBIJZHI-UHFFFAOYSA-N
• XLogP: 0.56
• TPSA: 239.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.00
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[[7,7,12,16-tetramethyl-15-(3,5,6-trihydroxy-6-methylheptan-2-yl)-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol?

The IUPAC name of 2-(hydroxymethyl)-6-[[7,7,12,16-tetramethyl-15-(3,5,6-trihydroxy-6-methylheptan-2-yl)-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol (CID 75149467) is 2-(hydroxymethyl)-6-[[7,7,12,16-tetramethyl-15-(3,5,6-trihydroxy-6-methylheptan-2-yl)-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol.

What is the SMILES notation for 2-(hydroxymethyl)-6-[[7,7,12,16-tetramethyl-15-(3,5,6-trihydroxy-6-methylheptan-2-yl)-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol?

The canonical SMILES for 2-(hydroxymethyl)-6-[[7,7,12,16-tetramethyl-15-(3,5,6-trihydroxy-6-methylheptan-2-yl)-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol is CC(C(O)CC(O)C(C)(C)O)C1C(OC2OC(CO)C(O)C(O)C2O)CC2(C)C3CCC4C(C)(C)C(OC5OCC(O)C(O)C5O)CCC45CC35CCC12C.

What is the InChIKey of 2-(hydroxymethyl)-6-[[7,7,12,16-tetramethyl-15-(3,5,6-trihydroxy-6-methylheptan-2-yl)-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol?

The InChIKey is NBEGGPDIBIJZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H70O14/c1-19(20(43)14-26(45)37(4,5)51)28-22(53-35-33(50)31(48)30(47)23(16-42)54-35)15-39(7)25-9-8-24-36(2,3)27(55-34-32(49)29(46)21(44)17-52-34)10-11-40(24)18-41(25,40)13-12-38(28,39)6/h19-35,42-51H,8-18H2,1-7H3.

What are the key properties of 2-(hydroxymethyl)-6-[[7,7,12,16-tetramethyl-15-(3,5,6-trihydroxy-6-methylheptan-2-yl)-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol?

2-(hydroxymethyl)-6-[[7,7,12,16-tetramethyl-15-(3,5,6-trihydroxy-6-methylheptan-2-yl)-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol has a molecular weight of 787.00 g/mol, XLogP of 0.56, 10 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-6-[[7,7,12,16-tetramethyl-15-(3,5,6-trihydroxy-6-methylheptan-2-yl)-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 75149467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).