Research chemical
CAS Number: 131221-53-9
![5-[(3S,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6S)-3,4-Dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one molecular structure, CAS 131221-53-9](/structure-images/131221-53-9.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
137955079
Exact Mass
694.356442
InChIKey
LYASADJFNZVCCK-NUCUPCSCSA-N
SMILES String
C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](c5ccc(=O)oc5)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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.
5-[(3S,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6S)-3,4-Dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one is identified by CAS 131221-53-9, with molecular formula C36H54O13, molecular weight 694.8, InChIKey LYASADJFNZVCCK-NUCUPCSCSA-N.
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Heavy atom count
49
H-bond acceptors
13
H-bond donors
7
Rotatable bonds
6
Ring count
7
Aromatic rings
1
Topological polar surface area
208.74 Ų
Computed LogP
0.92
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
No
Structure family
other structure rule
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
No
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 137955079.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
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Documentation needs
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