7-[6-(hydroperoxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid

C31H46O19S2 — CID 23644176

About 7-[6-(hydroperoxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid

7-[6-(hydroperoxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid (PubChem CID 23644176) has the molecular formula C31H46O19S2 and a molecular weight of 786.82 g/mol. Its IUPAC name is 7-[6-(hydroperoxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 7-[6-(hydroperoxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid
• PubChem CID: 23644176
• Molecular Formula: C31H46O19S2
• Molecular Weight: 786.82 g/mol
• Exact Mass: 786.21
• IUPAC Name: 7-[6-(hydroperoxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid
• SMILES: C=C1C2CCC3C4(C)CC(OC5OC(COO)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C5OC(=O)CC(C)C)CC(C(=O)O)(C(=O)O)C4CCC3(C2)C1O
• InChI: InChI=1S/C31H46O19S2/c1-14(2)9-21(32)48-24-23(50-52(42,43)44)22(49-51(39,40)41)18(13-45-38)47-26(24)46-17-11-29(4)19-6-5-16-10-30(19,25(33)15(16)3)8-7-20(29)31(12-17,27(34)35)28(36)37/h14,16-20,22-26,33,38H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37)(H,39,40,41)(H,42,43,44)
• InChIKey: CYBVQIBJEFQVPD-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 296.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.82
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[6-(hydroperoxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid?

The IUPAC name of 7-[6-(hydroperoxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid (CID 23644176) is 7-[6-(hydroperoxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid.

What is the SMILES notation for 7-[6-(hydroperoxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid?

The canonical SMILES for 7-[6-(hydroperoxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid is C=C1C2CCC3C4(C)CC(OC5OC(COO)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C5OC(=O)CC(C)C)CC(C(=O)O)(C(=O)O)C4CCC3(C2)C1O.

What is the InChIKey of 7-[6-(hydroperoxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid?

The InChIKey is CYBVQIBJEFQVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O19S2/c1-14(2)9-21(32)48-24-23(50-52(42,43)44)22(49-51(39,40)41)18(13-45-38)47-26(24)46-17-11-29(4)19-6-5-16-10-30(19,25(33)15(16)3)8-7-20(29)31(12-17,27(34)35)28(36)37/h14,16-20,22-26,33,38H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37)(H,39,40,41)(H,42,43,44).

What are the key properties of 7-[6-(hydroperoxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid?

7-[6-(hydroperoxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid has a molecular weight of 786.82 g/mol, XLogP of 1.62, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-(hydroperoxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid is sourced from PubChem (CID 23644176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).