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Apetalumoside B9

CAT: 0931-TN8615-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN8615-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1922936-55-7
Bioactivity
Apetalumoside B9 is a natural product that can be used in related research in the field of life sciences. Its product number is TN8615.
Smiles
O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O[C@@H]5O[C@H](COC(/C=C/C6=CC(OC)=C(O)C(OC)=C6)=O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]7[C@H](OC(/C=C/C8=CC(OC)=C(O)C(OC)=C8)=O)[C@@H](O)[C@H](O)[C@@H](CO)O7)O4
Molecular Formula
C55H60O30
Molecular Weight
1201.06
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CAS Number1922936-55-7
PubChem CID176419460
IUPAC Name[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Molecular FormulaC55H60O30
Molecular Weight1201.0
XLogP0.6
Topological Polar Surface Area454
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count30
Rotatable Bond Count22
Heavy Atom Count85
Formal Charge0
Complexity2260
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)OC(=O)/C=C/C8=CC(=C(C(=C8)OC)O)OC)O)O)O)O)O
InChI
InChI=1S/C55H60O30/c1-73-29-11-21(12-30(74-2)39(29)63)5-9-36(61)77-19-34-42(66)45(69)48(72)53(81-34)85-52-47(71)43(67)35(82-55(52)84-50-44(68)38-27(60)16-24(57)17-28(38)79-49(50)23-7-8-25(58)26(59)15-23)20-78-54-51(46(70)41(65)33(18-56)80-54)83-37(62)10-6-22-13-31(75-3)40(64)32(14-22)76-4/h5-17,33-35,41-43,45-48,51-60,63-67,69-72H,18-20H2,1-4H3/b9-5+,10-6+/t33-,34-,35-,41-,42-,43-,45+,46+,47+,48-,51-,52-,53+,54-,55+/m1/s1
InChIKey
DRYSNGAEIDPFLS-HNXGGVRGSA-N
Chemical Structure
2D Structure
2D structure of [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CAS: 1922936-55-7
CID: 176419460
Formula: C55H60O30
MW: 1201.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1201.0
XLogP30.6
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count30
Rotatable Bond Count22
Exact Mass1200.31694049
Monoisotopic Mass1200.31694049
Topological Polar Surface Area454 Ų
Heavy Atom Count85
Formal Charge0
Complexity2260
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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