2-[[19-hydroxy-8-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C42H68O15 — CID 162917626

About 2-[[19-hydroxy-8-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[[19-hydroxy-8-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162917626) has the molecular formula C42H68O15 and a molecular weight of 812.99 g/mol. Its IUPAC name is 2-[[19-hydroxy-8-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[19-hydroxy-8-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162917626
• Molecular Formula: C42H68O15
• Molecular Weight: 812.99 g/mol
• Exact Mass: 812.46
• IUPAC Name: 2-[[19-hydroxy-8-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(C)=CC(OC1OC(CO)C(O)C(O)C1O)C(O)C(C)C1CCC2(C)C3C=CC45OC(O)C3(CCC12C)C4CCC(OC1OC(CO)C(O)C(O)C1O)C5(C)C
• InChI: InChI=1S/C42H68O15/c1-19(2)16-22(53-35-33(50)31(48)29(46)23(17-43)54-35)28(45)20(3)21-10-12-40(7)25-11-13-42-26(41(25,37(52)57-42)15-14-39(21,40)6)8-9-27(38(42,4)5)56-36-34(51)32(49)30(47)24(18-44)55-36/h11,13,16,20-37,43-52H,8-10,12,14-15,17-18H2,1-7H3
• InChIKey: YBUHKMAFVUJFCY-UHFFFAOYSA-N
• XLogP: 0.23
• TPSA: 248.45 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.99
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[19-hydroxy-8-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[[19-hydroxy-8-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162917626) is 2-[[19-hydroxy-8-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[[19-hydroxy-8-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[[19-hydroxy-8-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)=CC(OC1OC(CO)C(O)C(O)C1O)C(O)C(C)C1CCC2(C)C3C=CC45OC(O)C3(CCC12C)C4CCC(OC1OC(CO)C(O)C(O)C1O)C5(C)C.

What is the InChIKey of 2-[[19-hydroxy-8-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is YBUHKMAFVUJFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68O15/c1-19(2)16-22(53-35-33(50)31(48)29(46)23(17-43)54-35)28(45)20(3)21-10-12-40(7)25-11-13-42-26(41(25,37(52)57-42)15-14-39(21,40)6)8-9-27(38(42,4)5)56-36-34(51)32(49)30(47)24(18-44)55-36/h11,13,16,20-37,43-52H,8-10,12,14-15,17-18H2,1-7H3.

What are the key properties of 2-[[19-hydroxy-8-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[[19-hydroxy-8-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 812.99 g/mol, XLogP of 0.23, 10 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[19-hydroxy-8-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162917626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).