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Home / Natural products / 6alpha-O-beta-D-quinovopyranosyl-(25S)-5alpha-spirostan-3beta-ol
Steroids

6alpha-O-beta-D-quinovopyranosyl-(25S)-5alpha-spirostan-3beta-ol

PHY-NP-11465 · Natural product research catalog

Catalog numberPHY-NP-11465
CAS number711025-86-4
Molecular formulaC33H54O8
Molecular weight578.787 g/mol
Chemical classSteroids
Main reported sourceSolanum asperolanatum
Purity / assayMin. 98%
Other purity specifications available on inquiry.

Chemical structure

Chemical structure of 6alpha-O-beta-D-quinovopyranosyl-(25S)-5alpha-spirostan-3beta-ol

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Product information

6alpha-O-beta-D-quinovopyranosyl-(25S)-5alpha-spirostan-3beta-ol is listed in the Steroids 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(2R,3R,4S,5S,6R)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-6-methyloxane-3,4,5-triol
SMILESC[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C)O)O)O)C)C)OC1
InChIKeyUJJOTHZQHRLIPY-JJBBQBTFSA-N
Subclass / scaffoldSpirostane steroids；皂苷/苷
PubChem CID11342225

Computed properties

Exact mass (Da)578.3819Predicted LogP3.6164
Predicted TPSA (Ų)117.84H-bond donors4
H-bond acceptors8Rotatable bonds2

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

View additional properties & classification
Ring count7
Aromatic rings0
Fraction Csp³1.0
Synthetic accessibility score5.88
QED score0.367
Lipinski rule violations1
NPClassifier pathwayTerpenoids
NPClassifier superclassSteroids
NPClassifier classSpirostane steroids
Parent SMILESC[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
Parent formulaC33H54O8
Parent molecular weight578.787
Specified stereocenters18
Unspecified stereocenters0

Reported natural occurrence

Main reported sourceSolanum asperolanatum
Reported source familiesSolanaceae

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

View occurrence records & references
LOTUS / Wikidata speciesSolanum asperolanatum[1]; Solanum hispidum[1]
All reported source familiesSolanaceae[2]
LOTUS species records2
LOTUS reference records1
COCONUT occurrence recordsSolanum asperolanatum; Solanum hispidum
COCONUT organism records2
COCONUT identifierCNP0290570.1

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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From the same chemical class; matching subclass / scaffold shown first. These suggestions are not a calculated structure-similarity assessment.

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