7-[(4R)-6-ethyl-4-methyl-3-(3-methylbutanoyloxy)-5-oxidoperoxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;sulfur monoxide

C32H49O11S- — CID 91179550

About 7-[(4R)-6-ethyl-4-methyl-3-(3-methylbutanoyloxy)-5-oxidoperoxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;sulfur monoxide

7-[(4R)-6-ethyl-4-methyl-3-(3-methylbutanoyloxy)-5-oxidoperoxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;sulfur monoxide (PubChem CID 91179550) has the molecular formula C32H49O11S- and a molecular weight of 641.80 g/mol. Its IUPAC name is 7-[(4R)-6-ethyl-4-methyl-3-(3-methylbutanoyloxy)-5-oxidoperoxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;sulfur monoxide.

Molecular Properties

• Compound Name: 7-[(4R)-6-ethyl-4-methyl-3-(3-methylbutanoyloxy)-5-oxidoperoxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;sulfur monoxide
• PubChem CID: 91179550
• Molecular Formula: C32H49O11S-
• Molecular Weight: 641.80 g/mol
• Exact Mass: 641.30
• IUPAC Name: 7-[(4R)-6-ethyl-4-methyl-3-(3-methylbutanoyloxy)-5-oxidoperoxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;sulfur monoxide
• SMILES: C=C1C2CCC3C4(C)CC(OC5OC(CC)C(OO[O-])[C@H](C)C5OC(=O)CC(C)C)CC(C(=O)O)C4CCC3(C2)C1O.O=S
• InChI: InChI=1S/C32H50O10.OS/c1-7-23-26(41-42-37)18(5)27(40-25(33)12-16(2)3)30(39-23)38-20-13-21(29(35)36)22-10-11-32-14-19(17(4)28(32)34)8-9-24(32)31(22,6)15-20;1-2/h16,18-24,26-28,30,34,37H,4,7-15H2,1-3,5-6H3,(H,35,36);/p-1/t18-,19?,20?,21?,22?,23?,24?,26?,27?,28?,30?,31?,32?;/m0./s1
• InChIKey: FIBQMLMJWCZFNH-YFNVSIOUSA-M
• XLogP: 3.60
• TPSA: 160.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.80
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-[(4R)-6-ethyl-4-methyl-3-(3-methylbutanoyloxy)-5-oxidoperoxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;sulfur monoxide?

The IUPAC name of 7-[(4R)-6-ethyl-4-methyl-3-(3-methylbutanoyloxy)-5-oxidoperoxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;sulfur monoxide (CID 91179550) is 7-[(4R)-6-ethyl-4-methyl-3-(3-methylbutanoyloxy)-5-oxidoperoxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;sulfur monoxide.

What is the SMILES notation for 7-[(4R)-6-ethyl-4-methyl-3-(3-methylbutanoyloxy)-5-oxidoperoxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;sulfur monoxide?

The canonical SMILES for 7-[(4R)-6-ethyl-4-methyl-3-(3-methylbutanoyloxy)-5-oxidoperoxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;sulfur monoxide is C=C1C2CCC3C4(C)CC(OC5OC(CC)C(OO[O-])[C@H](C)C5OC(=O)CC(C)C)CC(C(=O)O)C4CCC3(C2)C1O.O=S.

What is the InChIKey of 7-[(4R)-6-ethyl-4-methyl-3-(3-methylbutanoyloxy)-5-oxidoperoxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;sulfur monoxide?

The InChIKey is FIBQMLMJWCZFNH-YFNVSIOUSA-M. The full InChI is InChI=1S/C32H50O10.OS/c1-7-23-26(41-42-37)18(5)27(40-25(33)12-16(2)3)30(39-23)38-20-13-21(29(35)36)22-10-11-32-14-19(17(4)28(32)34)8-9-24(32)31(22,6)15-20;1-2/h16,18-24,26-28,30,34,37H,4,7-15H2,1-3,5-6H3,(H,35,36);/p-1/t18-,19?,20?,21?,22?,23?,24?,26?,27?,28?,30?,31?,32?;/m0./s1.

What are the key properties of 7-[(4R)-6-ethyl-4-methyl-3-(3-methylbutanoyloxy)-5-oxidoperoxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;sulfur monoxide?

7-[(4R)-6-ethyl-4-methyl-3-(3-methylbutanoyloxy)-5-oxidoperoxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;sulfur monoxide has a molecular weight of 641.80 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4R)-6-ethyl-4-methyl-3-(3-methylbutanoyloxy)-5-oxidoperoxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;sulfur monoxide is sourced from PubChem (CID 91179550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).