Estr-5-ene-3,17-dione, 11-hydroxy-, Cyclic Bis(1,2-ethanediyl Acetal), (11beta)-

C22H32O5 — CID 13339392

IUPAC—
SMILESC[C@]12C[C@H](O)[C@H]3[C@@H](CC=C4CC5(CC[C@@H]43)OCCO5)[C@@H]1CCC21OCCO1
InChIInChI=1S/C22H32O5/c1-20-13-18(23)19-15-4-6-21(24-8-9-25-21)12-14(15)2-3-16(19)17(20)5-7-22(20)26-10-11-27-22/h2,15-19,23H,3-13H2,1H3/t15-,16-,17-,18-,19+,20-/m0/s1
InChIKeyNOPGJDZBFKLHNA-SIRBJWHBSA-N
MW376.49 g/mol
LogP3.02
Rot. Bonds

About Estr-5-ene-3,17-dione, 11-hydroxy-, Cyclic Bis(1,2-ethanediyl Acetal), (11beta)-

Estr-5-ene-3,17-dione, 11-hydroxy-, Cyclic Bis(1,2-ethanediyl Acetal), (11beta)- (PubChem CID 13339392) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol.

Molecular Properties

Compound NameEstr-5-ene-3,17-dione, 11-hydroxy-, Cyclic Bis(1,2-ethanediyl Acetal), (11beta)-
PubChem CID13339392
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name—
SMILESC[C@]12C[C@H](O)[C@H]3[C@@H](CC=C4CC5(CC[C@@H]43)OCCO5)[C@@H]1CCC21OCCO1
InChIInChI=1S/C22H32O5/c1-20-13-18(23)19-15-4-6-21(24-8-9-25-21)12-14(15)2-3-16(19)17(20)5-7-22(20)26-10-11-27-22/h2,15-19,23H,3-13H2,1H3/t15-,16-,17-,18-,19+,20-/m0/s1
InChIKeyNOPGJDZBFKLHNA-SIRBJWHBSA-N
XLogP3.02
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
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 Estr-5-ene-3,17-dione, 11-hydroxy-, Cyclic Bis(1,2-ethanediyl Acetal), (11beta)-?
The IUPAC name of Estr-5-ene-3,17-dione, 11-hydroxy-, Cyclic Bis(1,2-ethanediyl Acetal), (11beta)- (CID 13339392) is not available.
What is the SMILES notation for Estr-5-ene-3,17-dione, 11-hydroxy-, Cyclic Bis(1,2-ethanediyl Acetal), (11beta)-?
The canonical SMILES for Estr-5-ene-3,17-dione, 11-hydroxy-, Cyclic Bis(1,2-ethanediyl Acetal), (11beta)- is C[C@]12C[C@H](O)[C@H]3[C@@H](CC=C4CC5(CC[C@@H]43)OCCO5)[C@@H]1CCC21OCCO1.
What is the InChIKey of Estr-5-ene-3,17-dione, 11-hydroxy-, Cyclic Bis(1,2-ethanediyl Acetal), (11beta)-?
The InChIKey is NOPGJDZBFKLHNA-SIRBJWHBSA-N. The full InChI is InChI=1S/C22H32O5/c1-20-13-18(23)19-15-4-6-21(24-8-9-25-21)12-14(15)2-3-16(19)17(20)5-7-22(20)26-10-11-27-22/h2,15-19,23H,3-13H2,1H3/t15-,16-,17-,18-,19+,20-/m0/s1.
What are the key properties of Estr-5-ene-3,17-dione, 11-hydroxy-, Cyclic Bis(1,2-ethanediyl Acetal), (11beta)-?
Estr-5-ene-3,17-dione, 11-hydroxy-, Cyclic Bis(1,2-ethanediyl Acetal), (11beta)- has a molecular weight of 376.49 g/mol, XLogP of 3.02, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Estr-5-ene-3,17-dione, 11-hydroxy-, Cyclic Bis(1,2-ethanediyl Acetal), (11beta)- is sourced from PubChem (CID 13339392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).