[(1E,19Z,21E)-23-(1-acetyloxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate

C33H40O11 — CID 5363973

IUPAC[(1E,19Z,21E)-23-(1-acetyloxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate
SMILESCC(=O)OC(C)C12/C=C/C=C/C(=O)OC3CC4OC5C=C(C)CCC5(COC(=O)/C=C(\CCO1)C2OC(C)=O)C3(C)C41CO1
InChIInChI=1S/C33H40O11/c1-19-9-12-31-17-38-28(37)15-23-10-13-39-32(20(2)41-21(3)34,29(23)42-22(4)35)11-7-6-8-27(36)44-24-16-26(43-25(31)14-19)33(18-40-33)30(24,31)5/h6-8,11,14-15,20,24-26,29H,9-10,12-13,16-18H2,1-5H3/b8-6+,11-7+,23-15+
InChIKeyPCFSOFHNZOHJSF-RVBGJKELSA-N
MW612.67 g/mol
LogP3.21
Rot. Bonds3

About [(1E,19Z,21E)-23-(1-acetyloxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate

[(1E,19Z,21E)-23-(1-acetyloxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate (PubChem CID 5363973) has the molecular formula C33H40O11 and a molecular weight of 612.67 g/mol. Its IUPAC name is [(1E,19Z,21E)-23-(1-acetyloxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate.

Molecular Properties

Compound Name[(1E,19Z,21E)-23-(1-acetyloxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate
PubChem CID5363973
Molecular FormulaC33H40O11
Molecular Weight612.67 g/mol
Exact Mass612.26
IUPAC Name[(1E,19Z,21E)-23-(1-acetyloxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate
SMILESCC(=O)OC(C)C12/C=C/C=C/C(=O)OC3CC4OC5C=C(C)CCC5(COC(=O)/C=C(\CCO1)C2OC(C)=O)C3(C)C41CO1
InChIInChI=1S/C33H40O11/c1-19-9-12-31-17-38-28(37)15-23-10-13-39-32(20(2)41-21(3)34,29(23)42-22(4)35)11-7-6-8-27(36)44-24-16-26(43-25(31)14-19)33(18-40-33)30(24,31)5/h6-8,11,14-15,20,24-26,29H,9-10,12-13,16-18H2,1-5H3/b8-6+,11-7+,23-15+
InChIKeyPCFSOFHNZOHJSF-RVBGJKELSA-N
XLogP3.21
TPSA136.19 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.67
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1E,19Z,21E)-23-(1-acetyloxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1E,19Z,21E)-23-(1-acetyloxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate?
The IUPAC name of [(1E,19Z,21E)-23-(1-acetyloxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate (CID 5363973) is [(1E,19Z,21E)-23-(1-acetyloxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate.
What is the SMILES notation for [(1E,19Z,21E)-23-(1-acetyloxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate?
The canonical SMILES for [(1E,19Z,21E)-23-(1-acetyloxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate is CC(=O)OC(C)C12/C=C/C=C/C(=O)OC3CC4OC5C=C(C)CCC5(COC(=O)/C=C(\CCO1)C2OC(C)=O)C3(C)C41CO1.
What is the InChIKey of [(1E,19Z,21E)-23-(1-acetyloxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate?
The InChIKey is PCFSOFHNZOHJSF-RVBGJKELSA-N. The full InChI is InChI=1S/C33H40O11/c1-19-9-12-31-17-38-28(37)15-23-10-13-39-32(20(2)41-21(3)34,29(23)42-22(4)35)11-7-6-8-27(36)44-24-16-26(43-25(31)14-19)33(18-40-33)30(24,31)5/h6-8,11,14-15,20,24-26,29H,9-10,12-13,16-18H2,1-5H3/b8-6+,11-7+,23-15+.
What are the key properties of [(1E,19Z,21E)-23-(1-acetyloxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate?
[(1E,19Z,21E)-23-(1-acetyloxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate has a molecular weight of 612.67 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,19Z,21E)-23-(1-acetyloxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate is sourced from PubChem (CID 5363973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).