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Macranthoside B

CAT: 0931-T5787-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T5787-05Size:50 mg
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CAS Number
146100-02-9
Target
Antibacterial
Related Pathways
Microbiology/Virology
Purity
0.9969
Bioactivity
Macranthoside B Iis a natural product isolated from Flos Lonicerae, possesses anti-bacterial activity.
Smiles
C[C@]12C([C@]3([C@@](C(O)=O)(CC1)CCC(C)(C)C3)[H])=CC[C@]4([C@@]2(C)CC[C@@]5([C@]4(C)CC[C@H](O[C@H]6[C@H](O[C@H]7[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](C)O7)[C@@H](O)[C@@H](O)CO6)[C@]5(CO)C)[H])[H]
Molecular Formula
C53H86O22
Molecular Weight
1075.24
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Macranthoside B

Macranthoside B has been reported in Lonicera japonica with data available.

CAS Number146100-02-9
PubChem CID11693756
IUPAC Name(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular FormulaC53H86O22
Molecular Weight1075.2
XLogP-0.1
Topological Polar Surface Area354
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count22
Rotatable Bond Count12
Heavy Atom Count75
Formal Charge0
Complexity2060
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O
InChI
InChI=1S/C53H86O22/c1-23-32(58)41(74-44-38(64)36(62)40(28(20-55)71-44)73-43-37(63)35(61)34(60)27(19-54)70-43)39(65)45(69-23)75-42-33(59)26(57)21-68-46(42)72-31-11-12-49(4)29(50(31,5)22-56)10-13-52(7)30(49)9-8-24-25-18-48(2,3)14-16-53(25,47(66)67)17-15-51(24,52)6/h8,23,25-46,54-65H,9-22H2,1-7H3,(H,66,67)/t23-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1
InChIKey
KPDVIKCSTOVVEA-KZFFKTSUSA-N
Chemical Structure
2D Structure
2D structure of Macranthoside B
CAS: 146100-02-9
CID: 11693756
Formula: C53H86O22
MW: 1075.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1075.2
XLogP3-0.1
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count22
Rotatable Bond Count12
Exact Mass1074.56107437
Monoisotopic Mass1074.56107437
Topological Polar Surface Area354 Ų
Heavy Atom Count75
Formal Charge0
Complexity2060
Isotope Atom Count0
Defined Atom Stereocenter Count28
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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