17,21-Dihydroxypregna-1,4,9(11)-triene-3,20-dione

C21H26O4 — CID 13964915

IUPAC(8S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC=C3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@@]43C
InChIInChI=1S/C21H26O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h5-6,8,11,15,17,22,25H,3-4,7,9-10,12H2,1-2H3/t15-,17+,19+,20+,21+/m1/s1
InChIKeyMATJXMUQVASJHW-ONKRVSLGSA-N
MW342.40 g/mol
LogP2.20
Rot. Bonds2

About 17,21-Dihydroxypregna-1,4,9(11)-triene-3,20-dione

17,21-Dihydroxypregna-1,4,9(11)-triene-3,20-dione (PubChem CID 13964915) has the molecular formula C21H26O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is (8S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name17,21-Dihydroxypregna-1,4,9(11)-triene-3,20-dione
PubChem CID13964915
Molecular FormulaC21H26O4
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name(8S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC=C3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@@]43C
InChIInChI=1S/C21H26O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h5-6,8,11,15,17,22,25H,3-4,7,9-10,12H2,1-2H3/t15-,17+,19+,20+,21+/m1/s1
InChIKeyMATJXMUQVASJHW-ONKRVSLGSA-N
XLogP2.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity745

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 17,21-Dihydroxypregna-1,4,9(11)-triene-3,20-dione?
The IUPAC name of 17,21-Dihydroxypregna-1,4,9(11)-triene-3,20-dione (CID 13964915) is (8S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 17,21-Dihydroxypregna-1,4,9(11)-triene-3,20-dione?
The canonical SMILES for 17,21-Dihydroxypregna-1,4,9(11)-triene-3,20-dione is C[C@]12CC=C3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@@]43C.
What is the InChIKey of 17,21-Dihydroxypregna-1,4,9(11)-triene-3,20-dione?
The InChIKey is MATJXMUQVASJHW-ONKRVSLGSA-N. The full InChI is InChI=1S/C21H26O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h5-6,8,11,15,17,22,25H,3-4,7,9-10,12H2,1-2H3/t15-,17+,19+,20+,21+/m1/s1.
What are the key properties of 17,21-Dihydroxypregna-1,4,9(11)-triene-3,20-dione?
17,21-Dihydroxypregna-1,4,9(11)-triene-3,20-dione has a molecular weight of 342.40 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17,21-Dihydroxypregna-1,4,9(11)-triene-3,20-dione is sourced from PubChem (CID 13964915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).