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Chemical structure of 11(α)-Hydroxynepasaikosaponin k

GC68481

11(α)-Hydroxynepasaikosaponin k

Also known as (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8,14-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

11(alpha)-Hydroxynepasaikosaponin k (compound HOSSc) is a type of saikosaponin found in B· scorzonerifolium Willd

ChemicalCAS1152168-63-2MW961.14FormulaC48H80O19
CAS number
1152168-63-2
Molecular weight
961.14
Formula
C48H80O19
InChIKey
GVRUOQWVLBNLJD-FDGSHWPISA-N
Catalogue number
GC68481
Brand
GLPBIO
Computed properties PubChem CID 168265989 · XLogP -0.2 · TPSA 318 Ų · H-bond donors 13
XLogP
-0.2
TPSA
318 Ų
H-bond donors
13
H-bond acceptors
19
Rotatable bonds
10
Heavy atoms
67

SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4[C@@H](C=C6[C@]5(C[C@@H]([C@@]7([C@H]6CC(CC7)(C)C)CO)O)C)O)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O

Computed descriptors from PubChem (CID 168265989), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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