prop-2-enyl (19E,21E,23E,25E,27E,29E,31E)-33-(3,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate

C51H78O17 — CID 59967139

About prop-2-enyl (19E,21E,23E,25E,27E,29E,31E)-33-(3,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate

prop-2-enyl (19E,21E,23E,25E,27E,29E,31E)-33-(3,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate (PubChem CID 59967139) has the molecular formula C51H78O17 and a molecular weight of 963.17 g/mol. Its IUPAC name is prop-2-enyl (19E,21E,23E,25E,27E,29E,31E)-33-(3,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (19E,21E,23E,25E,27E,29E,31E)-33-(3,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate
• PubChem CID: 59967139
• Molecular Formula: C51H78O17
• Molecular Weight: 963.17 g/mol
• Exact Mass: 962.52
• IUPAC Name: prop-2-enyl (19E,21E,23E,25E,27E,29E,31E)-33-(3,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate
• SMILES: C=CCOC(=O)C1C(O)CC2(O)CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC3OC(C)C(O)C(C)C3O)CC1O2
• InChI: InChI=1S/C51H78O17/c1-7-24-64-49(62)45-42(57)30-51(63)29-38(54)26-41(56)40(55)23-22-36(52)25-37(53)27-44(58)65-34(5)32(3)46(59)31(2)20-18-16-14-12-10-8-9-11-13-15-17-19-21-39(28-43(45)68-51)67-50-48(61)33(4)47(60)35(6)66-50/h7-21,31-43,45-48,50,52-57,59-61,63H,1,22-30H2,2-6H3/b9-8+,12-10+,13-11+,16-14+,17-15+,20-18+,21-19+
• InChIKey: FQFHSFMMGGLNMN-IDMZAWEHSA-N
• XLogP: 2.67
• TPSA: 282.59 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.17
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (19E,21E,23E,25E,27E,29E,31E)-33-(3,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate?

The IUPAC name of prop-2-enyl (19E,21E,23E,25E,27E,29E,31E)-33-(3,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate (CID 59967139) is prop-2-enyl (19E,21E,23E,25E,27E,29E,31E)-33-(3,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate.

What is the SMILES notation for prop-2-enyl (19E,21E,23E,25E,27E,29E,31E)-33-(3,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate?

The canonical SMILES for prop-2-enyl (19E,21E,23E,25E,27E,29E,31E)-33-(3,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate is C=CCOC(=O)C1C(O)CC2(O)CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC3OC(C)C(O)C(C)C3O)CC1O2.

What is the InChIKey of prop-2-enyl (19E,21E,23E,25E,27E,29E,31E)-33-(3,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate?

The InChIKey is FQFHSFMMGGLNMN-IDMZAWEHSA-N. The full InChI is InChI=1S/C51H78O17/c1-7-24-64-49(62)45-42(57)30-51(63)29-38(54)26-41(56)40(55)23-22-36(52)25-37(53)27-44(58)65-34(5)32(3)46(59)31(2)20-18-16-14-12-10-8-9-11-13-15-17-19-21-39(28-43(45)68-51)67-50-48(61)33(4)47(60)35(6)66-50/h7-21,31-43,45-48,50,52-57,59-61,63H,1,22-30H2,2-6H3/b9-8+,12-10+,13-11+,16-14+,17-15+,20-18+,21-19+.

What are the key properties of prop-2-enyl (19E,21E,23E,25E,27E,29E,31E)-33-(3,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate?

prop-2-enyl (19E,21E,23E,25E,27E,29E,31E)-33-(3,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate has a molecular weight of 963.17 g/mol, XLogP of 2.67, 5 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (19E,21E,23E,25E,27E,29E,31E)-33-(3,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate is sourced from PubChem (CID 59967139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).