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Stichloroside B1

CAT: 0931-TP2441-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0931-TP2441-02Size:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
78244-74-3
Target
Antifungal
Related Pathways
Microbiology/Virology
Bioactivity
Stichloroside B1 is a triterpene saponin.
Smiles
COC1C(O)C(CO)OC(OC2C(O)COC(OC3C(CO)OC(OC4C(O)C(COC4OC4CCC5(C)C6CCC78C(CCC7(C)C6=CCC5C4(C)C)C(C)(CC(CC(C)C)OC(C)=O)OC8=O)OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(OC)C5O)C4O)C(O)C3O)C2O)C1O |c:50|
Molecular Formula
C68H110O33
Molecular Weight
1455.595
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Stichloroside B1
CAS Number78244-74-3
PubChem CID157177
IUPAC Name[1-[16-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-6-yl]-4-methylpentan-2-yl] acetate
Molecular FormulaC68H110O33
Molecular Weight1455.6
XLogP-2.3
Topological Polar Surface Area485
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count33
Rotatable Bond Count24
Heavy Atom Count101
Formal Charge0
Complexity2820
SMILES
CC(C)CC(CC1(C2CCC3(C2(CCC4C3=CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)OC)O)O)O)OC9C(C(C(C(O9)CO)OC2C(C(C(CO2)O)OC2C(C(C(C(O2)CO)O)OC)O)O)O)O)C)C(=O)O1)C)C)OC(=O)C
InChI
InChI=1S/C68H110O33/c1-27(2)19-29(90-28(3)73)20-67(8)39-14-17-66(7)31-11-12-38-64(4,5)40(15-16-65(38,6)30(31)13-18-68(39,66)63(85)101-67)96-62-56(44(78)37(26-89-62)95-59-50(84)55(43(77)35(23-71)91-59)99-61-49(83)54(87-10)42(76)34(22-70)93-61)100-58-46(80)45(79)52(36(24-72)94-58)98-57-47(81)51(32(74)25-88-57)97-60-48(82)53(86-9)41(75)33(21-69)92-60/h11,27,29-30,32-62,69-72,74-84H,12-26H2,1-10H3
InChIKey
UNPQYALZMSWCEF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Stichloroside B1
CAS: 78244-74-3
CID: 157177
Formula: C68H110O33
MW: 1455.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1455.6
XLogP3-2.3
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count33
Rotatable Bond Count24
Exact Mass1454.6929359
Monoisotopic Mass1454.6929359
Topological Polar Surface Area485 Ų
Heavy Atom Count101
Formal Charge0
Complexity2820
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count37
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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