Estradiol valerate

C₂₃H₃₂O₃ — CID 13791

About Estradiol valerate

Estradiol valerate (PubChem CID 13791) has the molecular formula C₂₃H₃₂O₃ and a molecular weight of 356.51 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate.

Molecular Properties

• Compound Name: Estradiol valerate
• PubChem CID: 13791
• Molecular Formula: C₂₃H₃₂O₃
• Molecular Weight: 356.51 g/mol
• Exact Mass: 356.24
• IUPAC Name: [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
• SMILES: CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
• InChI: InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19-,20+,21+,23+/m1/s1
• InChIKey: RSEPBGGWRJCQGY-RBRWEJTLSA-N
• XLogP: 5.35
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	356.51
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Estradiol valerate?

The IUPAC name of Estradiol valerate (CID 13791) is [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate.

What is the SMILES notation for Estradiol valerate?

The canonical SMILES for Estradiol valerate is CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C.

What is the InChIKey of Estradiol valerate?

The InChIKey is RSEPBGGWRJCQGY-RBRWEJTLSA-N. The full InChI is InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19-,20+,21+,23+/m1/s1.

What are the key properties of Estradiol valerate?

Estradiol valerate has a molecular weight of 356.51 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Estradiol valerate is sourced from PubChem (CID 13791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 13791 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1064 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.