Androst-5-ene-3,11,17-trione, Cyclic 3,17-Bis(1,2-ethanediyl acetal)

C23H32O5 — CID 11101154

IUPAC—
SMILESC[C@]12CCC3(CC1=CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CCC21OCCO1)OCCO3
InChIInChI=1S/C23H32O5/c1-20-7-8-22(25-9-10-26-22)13-15(20)3-4-16-17-5-6-23(27-11-12-28-23)21(17,2)14-18(24)19(16)20/h3,16-17,19H,4-14H2,1-2H3/t16-,17-,19+,20-,21-/m0/s1
InChIKeyRETKBEOWDBJXFZ-WJRACZLCSA-N
MW388.50 g/mol
LogP3.61
Rot. Bonds

About Androst-5-ene-3,11,17-trione, Cyclic 3,17-Bis(1,2-ethanediyl acetal)

Androst-5-ene-3,11,17-trione, Cyclic 3,17-Bis(1,2-ethanediyl acetal) (PubChem CID 11101154) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol.

Molecular Properties

Compound NameAndrost-5-ene-3,11,17-trione, Cyclic 3,17-Bis(1,2-ethanediyl acetal)
PubChem CID11101154
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name—
SMILESC[C@]12CCC3(CC1=CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CCC21OCCO1)OCCO3
InChIInChI=1S/C23H32O5/c1-20-7-8-22(25-9-10-26-22)13-15(20)3-4-16-17-5-6-23(27-11-12-28-23)21(17,2)14-18(24)19(16)20/h3,16-17,19H,4-14H2,1-2H3/t16-,17-,19+,20-,21-/m0/s1
InChIKeyRETKBEOWDBJXFZ-WJRACZLCSA-N
XLogP3.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Androst-5-ene-3,11,17-trione, Cyclic 3,17-Bis(1,2-ethanediyl acetal)?
The IUPAC name of Androst-5-ene-3,11,17-trione, Cyclic 3,17-Bis(1,2-ethanediyl acetal) (CID 11101154) is not available.
What is the SMILES notation for Androst-5-ene-3,11,17-trione, Cyclic 3,17-Bis(1,2-ethanediyl acetal)?
The canonical SMILES for Androst-5-ene-3,11,17-trione, Cyclic 3,17-Bis(1,2-ethanediyl acetal) is C[C@]12CCC3(CC1=CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CCC21OCCO1)OCCO3.
What is the InChIKey of Androst-5-ene-3,11,17-trione, Cyclic 3,17-Bis(1,2-ethanediyl acetal)?
The InChIKey is RETKBEOWDBJXFZ-WJRACZLCSA-N. The full InChI is InChI=1S/C23H32O5/c1-20-7-8-22(25-9-10-26-22)13-15(20)3-4-16-17-5-6-23(27-11-12-28-23)21(17,2)14-18(24)19(16)20/h3,16-17,19H,4-14H2,1-2H3/t16-,17-,19+,20-,21-/m0/s1.
What are the key properties of Androst-5-ene-3,11,17-trione, Cyclic 3,17-Bis(1,2-ethanediyl acetal)?
Androst-5-ene-3,11,17-trione, Cyclic 3,17-Bis(1,2-ethanediyl acetal) has a molecular weight of 388.50 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Androst-5-ene-3,11,17-trione, Cyclic 3,17-Bis(1,2-ethanediyl acetal) is sourced from PubChem (CID 11101154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).