Research chemical
CAS Number: 124962-06-7
![(1S,3R,6S,7S,8R,11S,12S,16R)-7,12,16-Trimethyl-15-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid molecular structure, CAS 124962-06-7](/structure-images/124962-06-7.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
441902
Exact Mass
646.371698
InChIKey
CJHYXUPCGHKJOO-OMWWMXIRSA-N
SMILES String
CC1=CC[C@H](OC1=O)[C@@H](C)C2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Catalog navigation
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(1S,3R,6S,7S,8R,11S,12S,16R)-7,12,16-Trimethyl-15-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid is identified by CAS 124962-06-7, with molecular formula C36H54O10, molecular weight 646.8, InChIKey CJHYXUPCGHKJOO-OMWWMXIRSA-N.
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Heavy atom count
46
H-bond acceptors
10
H-bond donors
5
Rotatable bonds
6
Ring count
7
Aromatic rings
0
Topological polar surface area
162.98 Ų
Computed LogP
3.57
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
(1S,3R,6S,7S,8R,11S,12S,16R)-7,12,16-Trimethyl-15-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacyclo[9. 7. 0. 01,3. 03,8.
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