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Sesquiterpenoids

Ophiopogonside A

川麦冬苷A

PHY-NP-03853 · Natural product research catalog

Catalog numberPHY-NP-03853
CAS number2423917-90-0
Molecular formulaC26H44O10
Molecular weight516.628 g/mol
Chemical classSesquiterpenoids
Purity / assayMin. 98%
Other purity specifications available on inquiry.

Chemical structure

Chemical structure of Ophiopogonside A

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Product information

Ophiopogonside A is listed in the Sesquiterpenoids section of the Phytide Bio research catalog. Standard pack sizes are 5, 10, 20, 50 and 100 mg.

For research use only. Not for human or veterinary use, diagnosis or treatment.

Names & identifiers

IUPAC name(2S,3R,4S,5S,6R)-2-[2-[(3R,5R,8R)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yloxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILESC[C@@H]1CC[C@H](CC2=C1CC[C@H]2C)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O
InChIKeyCMWCOGXNTXNBEV-GOIGYIMQSA-N
Subclass / scaffoldGuaiane sesquiterpenoids
PubChem CID162642222

Computed properties

Exact mass (Da)516.2934Predicted LogP0.2075
Predicted TPSA (Ų)158.3H-bond donors6
H-bond acceptors10Rotatable bonds6

Calculated values from the supplied dataset; not measured batch specifications.

View additional properties & classification
Ring count4
Aromatic rings0
Fraction Csp³0.923
Synthetic accessibility score5.28
QED score0.27
Lipinski rule violations2
NPClassifier pathwayTerpenoids
NPClassifier superclassSesquiterpenoids
NPClassifier classGuaiane sesquiterpenoids
Parent SMILESC[C@@H]1CC[C@@H](C(C)(C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC2=C1CC[C@H]2C
Parent formulaC26H44O10
Parent molecular weight516.628
Specified stereocenters12
Unspecified stereocenters0

Reported natural occurrence

Reported natural occurrence does not establish the manufacturing origin of the supplied material.

View occurrence records & references
LOTUS species records0
LOTUS reference records0
COCONUT organism records0

Records are inherited from the supplied dataset and are not independently verified. Taxonomic names may include synonyms.

Documents & specifications

Certificate of analysis (COA)Batch-specific COA available on request; no PDF published yet
Safety data sheet (SDS)Not yet published
Storage / solubilityProduct-specific conditions to be confirmed
ShippingConfirmed with the quotation

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