2-[2-[[9,14-dihydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C47H78O19 — CID 74029804

About 2-[2-[[9,14-dihydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2-[[9,14-dihydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 74029804) has the molecular formula C47H78O19 and a molecular weight of 947.12 g/mol. Its IUPAC name is 2-[2-[[9,14-dihydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[2-[[9,14-dihydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 74029804
• Molecular Formula: C47H78O19
• Molecular Weight: 947.12 g/mol
• Exact Mass: 946.51
• IUPAC Name: 2-[2-[[9,14-dihydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(C)(C2C(O)CC3(C)C4CC(O)C5C(C)(C)C(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC56CC46CCC23C)O1
• InChI: InChI=1S/C47H78O19/c1-41(2)26(63-40-35(28(53)22(52)18-60-40)64-38-33(58)31(56)29(54)23(16-48)61-38)9-11-47-19-46(47)13-12-43(5)37(21(51)15-44(43,6)25(46)14-20(50)36(41)47)45(7)10-8-27(65-45)42(3,4)66-39-34(59)32(57)30(55)24(17-49)62-39/h20-40,48-59H,8-19H2,1-7H3
• InChIKey: MZILQGNQYYOFEZ-UHFFFAOYSA-N
• XLogP: -1.45
• TPSA: 307.37 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.12
LogP ≤ 5	-1.45
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[9,14-dihydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[2-[[9,14-dihydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 74029804) is 2-[2-[[9,14-dihydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for 2-[2-[[9,14-dihydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(C)(C2C(O)CC3(C)C4CC(O)C5C(C)(C)C(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC56CC46CCC23C)O1.

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

The InChIKey is MZILQGNQYYOFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H78O19/c1-41(2)26(63-40-35(28(53)22(52)18-60-40)64-38-33(58)31(56)29(54)23(16-48)61-38)9-11-47-19-46(47)13-12-43(5)37(21(51)15-44(43,6)25(46)14-20(50)36(41)47)45(7)10-8-27(65-45)42(3,4)66-39-34(59)32(57)30(55)24(17-49)62-39/h20-40,48-59H,8-19H2,1-7H3.

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

2-[2-[[9,14-dihydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 947.12 g/mol, XLogP of -1.45, 10 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[9,14-dihydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 74029804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).