Research chemical
CAS Number: 111667-91-5
![(8S,10S,13S,14S,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one molecular structure, CAS 111667-91-5](/structure-images/111667-91-5.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
104934
Exact Mass
610.399525
InChIKey
LBGLGTAQLROFTM-IVXSZDMTSA-N
SMILES String
C[C@]12C=CC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)[C@@H](C(=O)CN3CCN(c4cc(N5CCCC5)nc(N5CCCC5)n4)CC3)CC[C@@H]12
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Catalog navigation
Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.
(8S,10S,13S,14S,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is identified by CAS 111667-91-5, with molecular formula C37H50N6O2, molecular weight 610.8, InChIKey LBGLGTAQLROFTM-IVXSZDMTSA-N.
ChEMBL contains qualifying experimental assay evidence associated with Caspase-1, Thioredoxin reductase 1, cytoplasmic. These records do not establish therapeutic efficacy or clinical use.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Heavy atom count
45
H-bond acceptors
8
H-bond donors
0
Rotatable bonds
6
Ring count
8
Aromatic rings
1
Topological polar surface area
72.88 Ų
Computed LogP
5.21
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
Yes
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Structural features
80 g/mol, PubChem CID 104934.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include nitrogen-containing heterocycle, drug-like rule profile.
Documentation needs
Review supplier documentation before handling; for research use only.
ChEMBL reports experimental activity evidence for: Caspase-1 (Homo sapiens) — 3 assays; Thioredoxin reductase 1, cytoplasmic (Rattus norvegicus) — 4 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.
Caspase-1
Homo sapiens · SINGLE PROTEIN · 3 qualifying assays · 2 documents · best pChEMBL 7.3
Experimental evidence source: ChEMBL
Thioredoxin reductase 1, cytoplasmic
Rattus norvegicus · SINGLE PROTEIN · 4 qualifying assays · 1 documents
Experimental evidence source: ChEMBL
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.