Research chemical
CAS Number: 3059991-66-8
![Mal((3S,3aR,6S,6aR)-Hexahydrofuro[3,2-b]furan-3,6-diamine-PEG12)-beta-Glu-PAB-Exatecan molecular structure, CAS 3059991-66-8](/structure-images/3059991-66-8.png?v=struct-v3)
Product details
PubChem CID
172375579
Exact Mass
1851.77652
InChIKey
IMYGGEMHSYLSNT-QJNMLMTCSA-N
IUPAC Name
(2S,3S,4S,5R,6S)-6-[2-[[3-[[(2S)-6-[[(3S,3aR,6S,6aR)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-oxohexanoyl]amino]propanoylamino]methyl]-4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES String
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(CNC(=O)CCNC(=O)[C@H](CCCC(=O)N[C@H]2CO[C@H]4[C@@H]2OC[C@@H]4NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCN2C(=O)C=CC2=O)c1)CC3
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
Mal((3S,3aR,6S,6aR)-Hexahydrofuro[3,2-b]furan-3,6-diamine-PEG12)-beta-Glu-PAB-Exatecan is identified by CAS 3059991-66-8, with molecular formula C87H118FN9O34, molecular weight 1852.9, InChIKey IMYGGEMHSYLSNT-QJNMLMTCSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
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No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
131
H-bond acceptors
43
H-bond donors
11
Rotatable bonds
59
Ring count
11
Aromatic rings
4
Topological polar surface area
548.3 Ų
Computed LogP
-1.21
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
Mal((3S,3aR,6S,6aR)-Hexahydrofuro[3,2-b]furan-3,6-diamine-PEG12)-beta-Glu-PAB-Exatecan (CAS 3059991-66-8) is maintained as a commercial cas reference with formula C87H118FN9O34, molecular weight 1852. 90 g/mol, PubChem CID 172375579.
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.