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Officinalisinin I

CAT: 1407-AB0562Size: 20 mgDry Ice: NoHazardous: No
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CAT#:1407-AB0562Size:20 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
57944-18-0
Purity
98% (HPLC)
Molecular Formula
C45H76O19
Molecular Weight
921.084

Chemical Information

Officinalisnin I

Officinalisnin I is a steroid saponin.

CAS Number57944-18-0
PubChem CID441889
IUPAC Name(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5S,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-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC45H76O19
Molecular Weight921.1
XLogP0.7
Topological Polar Surface Area307
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count19
Rotatable Bond Count13
Heavy Atom Count64
Formal Charge0
Complexity1560
SMILES
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[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)O[C@@]1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
InChI
InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42-,43+,44+,45-/m1/s1
InChIKey
SORUXVRKWOHYEO-YGNOLRTQSA-N
Chemical Structure
2D Structure
2D structure of Officinalisnin I
CAS: 57944-18-0
CID: 441889
Formula: C45H76O19
MW: 921.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight921.1
XLogP30.7
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count19
Rotatable Bond Count13
Exact Mass920.49808019
Monoisotopic Mass920.49808019
Topological Polar Surface Area307 Ų
Heavy Atom Count64
Formal Charge0
Complexity1560
Isotope Atom Count0
Defined Atom Stereocenter Count27
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
T4396-01Officinalisinin I
A19300-100Officinalisinin I 100mg
A19300-50Officinalisinin I 50mg
A19300-10Officinalisinin I 10mg
A19300-5Officinalisinin I 5mg
A19300-1Officinalisinin I 1mg
A19300-25Officinalisinin I 25mg
A19300-10mM-DOfficinalisinin I 10mM * 1mL in DMSO

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