6-[14,17-dihydroxy-7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one

C42H70O14 — CID 75220673

About 6-[14,17-dihydroxy-7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one

6-[14,17-dihydroxy-7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one (PubChem CID 75220673) has the molecular formula C42H70O14 and a molecular weight of 799.01 g/mol. Its IUPAC name is 6-[14,17-dihydroxy-7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one.

Molecular Properties

• Compound Name: 6-[14,17-dihydroxy-7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one
• PubChem CID: 75220673
• Molecular Formula: C42H70O14
• Molecular Weight: 799.01 g/mol
• Exact Mass: 798.48
• IUPAC Name: 6-[14,17-dihydroxy-7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one
• SMILES: CC(C)C(=O)CCC(C)C1C(O)CC2(C)C3CCC4C(C)(C)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CCC45CC35CC(O)C12C
• InChI: InChI=1S/C42H70O14/c1-19(2)21(44)9-8-20(3)29-22(45)14-39(6)26-11-10-25-38(4,5)28(12-13-41(25)18-42(26,41)15-27(46)40(29,39)7)56-37-35(52)33(50)31(48)24(55-37)17-53-36-34(51)32(49)30(47)23(16-43)54-36/h19-20,22-37,43,45-52H,8-18H2,1-7H3
• InChIKey: PAPPQHPMLOZLCJ-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 236.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.01
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	9
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 6-[14,17-dihydroxy-7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one?

The IUPAC name of 6-[14,17-dihydroxy-7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one (CID 75220673) is 6-[14,17-dihydroxy-7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one.

What is the SMILES notation for 6-[14,17-dihydroxy-7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one?

The canonical SMILES for 6-[14,17-dihydroxy-7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one is CC(C)C(=O)CCC(C)C1C(O)CC2(C)C3CCC4C(C)(C)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CCC45CC35CC(O)C12C.

What is the InChIKey of 6-[14,17-dihydroxy-7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one?

The InChIKey is PAPPQHPMLOZLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H70O14/c1-19(2)21(44)9-8-20(3)29-22(45)14-39(6)26-11-10-25-38(4,5)28(12-13-41(25)18-42(26,41)15-27(46)40(29,39)7)56-37-35(52)33(50)31(48)24(55-37)17-53-36-34(51)32(49)30(47)23(16-43)54-36/h19-20,22-37,43,45-52H,8-18H2,1-7H3.

What are the key properties of 6-[14,17-dihydroxy-7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one?

6-[14,17-dihydroxy-7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one has a molecular weight of 799.01 g/mol, XLogP of 1.02, 11 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[14,17-dihydroxy-7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one is sourced from PubChem (CID 75220673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).