2-[[9,10,14-trihydroxy-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol

C36H60O8 — CID 75039153

About 2-[[9,10,14-trihydroxy-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol

2-[[9,10,14-trihydroxy-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol (PubChem CID 75039153) has the molecular formula C36H60O8 and a molecular weight of 620.87 g/mol. Its IUPAC name is 2-[[9,10,14-trihydroxy-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[9,10,14-trihydroxy-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
• PubChem CID: 75039153
• Molecular Formula: C36H60O8
• Molecular Weight: 620.87 g/mol
• Exact Mass: 620.43
• IUPAC Name: 2-[[9,10,14-trihydroxy-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
• SMILES: C=C(CCC(C)C1C(O)CC2(C)C3C(O)C(O)C4C(C)(C)C(OC5OCC(O)C(O)C5O)CCC45CC35CCC12C)C(C)C
• InChI: InChI=1S/C36H60O8/c1-18(2)19(3)9-10-20(4)24-21(37)15-34(8)30-27(41)26(40)29-32(5,6)23(44-31-28(42)25(39)22(38)16-43-31)11-12-35(29)17-36(30,35)14-13-33(24,34)7/h18,20-31,37-42H,3,9-17H2,1-2,4-8H3
• InChIKey: DVCPMPFCMZEZDA-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 139.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.87
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-[[9,10,14-trihydroxy-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol?

The IUPAC name of 2-[[9,10,14-trihydroxy-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol (CID 75039153) is 2-[[9,10,14-trihydroxy-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol.

What is the SMILES notation for 2-[[9,10,14-trihydroxy-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol?

The canonical SMILES for 2-[[9,10,14-trihydroxy-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol is C=C(CCC(C)C1C(O)CC2(C)C3C(O)C(O)C4C(C)(C)C(OC5OCC(O)C(O)C5O)CCC45CC35CCC12C)C(C)C.

What is the InChIKey of 2-[[9,10,14-trihydroxy-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol?

The InChIKey is DVCPMPFCMZEZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60O8/c1-18(2)19(3)9-10-20(4)24-21(37)15-34(8)30-27(41)26(40)29-32(5,6)23(44-31-28(42)25(39)22(38)16-43-31)11-12-35(29)17-36(30,35)14-13-33(24,34)7/h18,20-31,37-42H,3,9-17H2,1-2,4-8H3.

What are the key properties of 2-[[9,10,14-trihydroxy-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol?

2-[[9,10,14-trihydroxy-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol has a molecular weight of 620.87 g/mol, XLogP of 3.79, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[9,10,14-trihydroxy-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 75039153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).