[3,5-dihydroxy-1,1,4a,6a-tetramethyl-7-(5-methyl-4-methylidenehexyl)-2-sulfooxy-3,4,5,6,7,8,9,11,12,12a-decahydro-2H-chrysen-6-yl] acetate

C32H50O8S — CID 162997502

About [3,5-dihydroxy-1,1,4a,6a-tetramethyl-7-(5-methyl-4-methylidenehexyl)-2-sulfooxy-3,4,5,6,7,8,9,11,12,12a-decahydro-2H-chrysen-6-yl] acetate

[3,5-dihydroxy-1,1,4a,6a-tetramethyl-7-(5-methyl-4-methylidenehexyl)-2-sulfooxy-3,4,5,6,7,8,9,11,12,12a-decahydro-2H-chrysen-6-yl] acetate (PubChem CID 162997502) has the molecular formula C32H50O8S and a molecular weight of 594.81 g/mol. Its IUPAC name is [3,5-dihydroxy-1,1,4a,6a-tetramethyl-7-(5-methyl-4-methylidenehexyl)-2-sulfooxy-3,4,5,6,7,8,9,11,12,12a-decahydro-2H-chrysen-6-yl] acetate.

Molecular Properties

• Compound Name: [3,5-dihydroxy-1,1,4a,6a-tetramethyl-7-(5-methyl-4-methylidenehexyl)-2-sulfooxy-3,4,5,6,7,8,9,11,12,12a-decahydro-2H-chrysen-6-yl] acetate
• PubChem CID: 162997502
• Molecular Formula: C32H50O8S
• Molecular Weight: 594.81 g/mol
• Exact Mass: 594.32
• IUPAC Name: [3,5-dihydroxy-1,1,4a,6a-tetramethyl-7-(5-methyl-4-methylidenehexyl)-2-sulfooxy-3,4,5,6,7,8,9,11,12,12a-decahydro-2H-chrysen-6-yl] acetate
• SMILES: C=C(CCCC1CCC=C2C3=C(C(O)C(OC(C)=O)C21C)C1(C)CC(O)C(OS(=O)(=O)O)C(C)(C)C1CC3)C(C)C
• InChI: InChI=1S/C32H50O8S/c1-18(2)19(3)11-9-12-21-13-10-14-23-22-15-16-25-30(5,6)28(40-41(36,37)38)24(34)17-31(25,7)26(22)27(35)29(32(21,23)8)39-20(4)33/h14,18,21,24-25,27-29,34-35H,3,9-13,15-17H2,1-2,4-8H3,(H,36,37,38)
• InChIKey: IBROYZXNTWSQEI-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.81
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,5-dihydroxy-1,1,4a,6a-tetramethyl-7-(5-methyl-4-methylidenehexyl)-2-sulfooxy-3,4,5,6,7,8,9,11,12,12a-decahydro-2H-chrysen-6-yl] acetate?

The IUPAC name of [3,5-dihydroxy-1,1,4a,6a-tetramethyl-7-(5-methyl-4-methylidenehexyl)-2-sulfooxy-3,4,5,6,7,8,9,11,12,12a-decahydro-2H-chrysen-6-yl] acetate (CID 162997502) is [3,5-dihydroxy-1,1,4a,6a-tetramethyl-7-(5-methyl-4-methylidenehexyl)-2-sulfooxy-3,4,5,6,7,8,9,11,12,12a-decahydro-2H-chrysen-6-yl] acetate.

What is the SMILES notation for [3,5-dihydroxy-1,1,4a,6a-tetramethyl-7-(5-methyl-4-methylidenehexyl)-2-sulfooxy-3,4,5,6,7,8,9,11,12,12a-decahydro-2H-chrysen-6-yl] acetate?

The canonical SMILES for [3,5-dihydroxy-1,1,4a,6a-tetramethyl-7-(5-methyl-4-methylidenehexyl)-2-sulfooxy-3,4,5,6,7,8,9,11,12,12a-decahydro-2H-chrysen-6-yl] acetate is C=C(CCCC1CCC=C2C3=C(C(O)C(OC(C)=O)C21C)C1(C)CC(O)C(OS(=O)(=O)O)C(C)(C)C1CC3)C(C)C.

What is the InChIKey of [3,5-dihydroxy-1,1,4a,6a-tetramethyl-7-(5-methyl-4-methylidenehexyl)-2-sulfooxy-3,4,5,6,7,8,9,11,12,12a-decahydro-2H-chrysen-6-yl] acetate?

The InChIKey is IBROYZXNTWSQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O8S/c1-18(2)19(3)11-9-12-21-13-10-14-23-22-15-16-25-30(5,6)28(40-41(36,37)38)24(34)17-31(25,7)26(22)27(35)29(32(21,23)8)39-20(4)33/h14,18,21,24-25,27-29,34-35H,3,9-13,15-17H2,1-2,4-8H3,(H,36,37,38).

What are the key properties of [3,5-dihydroxy-1,1,4a,6a-tetramethyl-7-(5-methyl-4-methylidenehexyl)-2-sulfooxy-3,4,5,6,7,8,9,11,12,12a-decahydro-2H-chrysen-6-yl] acetate?

[3,5-dihydroxy-1,1,4a,6a-tetramethyl-7-(5-methyl-4-methylidenehexyl)-2-sulfooxy-3,4,5,6,7,8,9,11,12,12a-decahydro-2H-chrysen-6-yl] acetate has a molecular weight of 594.81 g/mol, XLogP of 5.71, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-dihydroxy-1,1,4a,6a-tetramethyl-7-(5-methyl-4-methylidenehexyl)-2-sulfooxy-3,4,5,6,7,8,9,11,12,12a-decahydro-2H-chrysen-6-yl] acetate is sourced from PubChem (CID 162997502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).