Steroids

Macrostemonoside I

薤白皂苷I

PHY-NP-11238 · Natural product research catalog

Catalog number	PHY-NP-11238
CAS number	162413-63-0
Molecular formula	C₄₅H₇₂O₂₀
Molecular weight	933.051 g/mol
Chemical class	Steroids
Main reported source	Allium chinense
Purity / assay	Min. 98% Other purity specifications available on inquiry.

Chemical structure

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Macrostemonoside I 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.

IUPAC name	(1R,2S,4S,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one
SMILES	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)OC1(CCC(=C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
InChIKey	BJQIUNYJNFYSNA-XUNUXSPPSA-N
Subclass / scaffold	Furostane steroids；皂苷/苷
PubChem CID	101923513

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

View additional properties & classification

Ring count	8
Aromatic rings	0
Fraction Csp³	0.933
Synthetic accessibility score	6.47
QED score	0.066
Lipinski rule violations	3
NPClassifier pathway	Terpenoids
NPClassifier superclass	Steroids
NPClassifier class	Furostane steroids
Parent SMILES	C=C(CCC1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Parent formula	C₄₅H₇₂O₂₀
Parent molecular weight	933.051
Specified stereocenters	25
Unspecified stereocenters	1

Main reported source	Allium chinense
Reported source families	Alliaceae

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

View occurrence records & references

LOTUS / Wikidata species	Allium chinense[1]
All reported source families	Alliaceae[1]
LOTUS species records	1
LOTUS reference records	1
COCONUT occurrence records	Allium chinense; Allium macrostemon
COCONUT organism records	2
COCONUT identifier	CNP0316037.1

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

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

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