Research chemical
CAS Number: 859928-95-3
Product details
For laboratory research and professional procurement workflows.
PubChem CID
75530430
Exact Mass
590.335587
InChIKey
LECFLFJCNVVCCI-JPKFJIBESA-N
IUPAC Name
[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 3,5-dinitrobenzoate
SMILES String
C=C1CC[C@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
Vitamin D2-3,5-dinitrobenzoate is identified by CAS 859928-95-3, with molecular formula C35H46N2O6, molecular weight 590.7, InChIKey LECFLFJCNVVCCI-JPKFJIBESA-N.
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.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
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
8
H-bond donors
0
Rotatable bonds
9
Ring count
4
Aromatic rings
1
Topological polar surface area
112.58 Ų
Computed LogP
9.32
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
No
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
Vitamin D2-3,5-dinitrobenzoate (CAS 859928-95-3) is maintained as a commercial cas reference with formula C35H46N2O6, molecular weight 590. 70 g/mol, PubChem CID 75530430.
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.
Documentation needs
Review supplier documentation before handling; for research use only.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.