Research chemical
CAS Number: 113-15-5
Product details
For laboratory research and professional procurement workflows.
PubChem CID
8223
Exact Mass
581.263819
InChIKey
XCGSFFUVFURLIX-VFGNJEKYSA-N
IUPAC Name
(6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILES String
C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C
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.
Ergotamine is identified by CAS 113-15-5, with molecular formula C33H35N5O5, molecular weight 581.7, InChIKey XCGSFFUVFURLIX-VFGNJEKYSA-N.
ChEMBL contains qualifying experimental assay evidence associated with 5-hydroxytryptamine receptor 1D, Alpha-2A adrenergic receptor, D(2) dopamine receptor, D(3) dopamine receptor, Alpha-2B adrenergic receptor. 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.
Availability, pack size, lead time, and pricing are confirmed through RFQ.
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
43
H-bond acceptors
10
H-bond donors
3
Rotatable bonds
4
Ring count
8
Aromatic rings
3
Topological polar surface area
118.21 Ų
Computed LogP
1.99
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
Ergotamine (CAS 113-15-5) is maintained as a commercial cas reference with formula C33H35N5O5, molecular weight 581. 70 g/mol, PubChem CID 8223.
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: 5-hydroxytryptamine receptor 1D (Homo sapiens) — 4 assays; Alpha-2A adrenergic receptor (Homo sapiens) — 3 assays; D(2) dopamine receptor (Homo sapiens) — 2 assays; D(3) dopamine receptor (Homo sapiens) — 2 assays; Alpha-2B adrenergic receptor (Homo sapiens) — 2 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.
5-hydroxytryptamine receptor 1D
Homo sapiens · SINGLE PROTEIN · 4 qualifying assays · 4 documents · best pChEMBL 9.1
Experimental evidence source: ChEMBL
Alpha-2A adrenergic receptor
Homo sapiens · SINGLE PROTEIN · 3 qualifying assays · 2 documents · best pChEMBL 9.1
Experimental evidence source: ChEMBL
D(2) dopamine receptor
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 2 documents · best pChEMBL 8.84
Experimental evidence source: ChEMBL
D(3) dopamine receptor
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 2 documents · best pChEMBL 8.83
Experimental evidence source: ChEMBL
Alpha-2B adrenergic receptor
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 2 documents · best pChEMBL 8.76
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.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.