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Trengestone

C21H25ClO2 — CID 56840930

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(8S,9R,10S,13S,14S,17S)-17-acetyl-6-chloro-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C=C[C@@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C21H25ClO2/c1-12(23)15-4-5-16-14-11-19(22)18-10-13(24)6-8-21(18,3)17(14)7-9-20(15,16)2/h6,8,10-11,14-17H,4-5,7,9H2,1-3H3/t14-,15+,16-,17+,20+,21-/m0/s1
InChIKeyUSXVMPAWZOOYDE-OAYGGAORSA-N
MW344.88 g/mol
LogP4.84
Rot. Bonds1

About Trengestone

Trengestone (PubChem CID 56840930) has the molecular formula C21H25ClO2 and a molecular weight of 344.88 g/mol. Its IUPAC name is (8S,9R,10S,13S,14S,17S)-17-acetyl-6-chloro-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound NameTrengestone
PubChem CID56840930
Molecular FormulaC21H25ClO2
Molecular Weight344.88 g/mol
Exact Mass344.15
IUPAC Name(8S,9R,10S,13S,14S,17S)-17-acetyl-6-chloro-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C=C[C@@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C21H25ClO2/c1-12(23)15-4-5-16-14-11-19(22)18-10-13(24)6-8-21(18,3)17(14)7-9-20(15,16)2/h6,8,10-11,14-17H,4-5,7,9H2,1-3H3/t14-,15+,16-,17+,20+,21-/m0/s1
InChIKeyUSXVMPAWZOOYDE-OAYGGAORSA-N
XLogP4.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.88
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Dydrogesterone
CID 9051
Androsta-1,4-diene-3,17-dione
CID 13472
1-Androstenedione
CID 11196935
Cholesta-4,6-dien-3-one
CID 3034666
10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 2192
Androsta-4,6-diene-3,17-dione
CID 12452

Frequently Asked Questions

What is the IUPAC name of Trengestone?
The IUPAC name of Trengestone (CID 56840930) is (8S,9R,10S,13S,14S,17S)-17-acetyl-6-chloro-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for Trengestone?
The canonical SMILES for Trengestone is CC(=O)[C@H]1CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C=C[C@@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of Trengestone?
The InChIKey is USXVMPAWZOOYDE-OAYGGAORSA-N. The full InChI is InChI=1S/C21H25ClO2/c1-12(23)15-4-5-16-14-11-19(22)18-10-13(24)6-8-21(18,3)17(14)7-9-20(15,16)2/h6,8,10-11,14-17H,4-5,7,9H2,1-3H3/t14-,15+,16-,17+,20+,21-/m0/s1.
What are the key properties of Trengestone?
Trengestone has a molecular weight of 344.88 g/mol, XLogP of 4.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Trengestone is sourced from PubChem (CID 56840930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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