JUJUBOSIDE D

Iupac Name：(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

CAS No.: 194851-84-8

Molecular Weight：1207.364

Modify Date.: 2023-02-12 09:03

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1. Names and Identifiers

1.1 Name: JUJUBOSIDE D
1.2 Synonyms: (3beta,16beta,23R)-16,23:16,30-Diepoxy-20-hydroxydammar-24-en-3-yl O-6-deoxy-alpha-D-galactopyranosyl-(1-2)-O-[O-beta-D-glucopyranosyl-(1-6)-O-[beta-D-xylopyranosyl-(1-2)]-beta-D-glucopyranosyl-(1-3)]-alpha-L-arabinopyranoside (3β,14ξ,16β,23R)-20-Hydroxy-16,23:16,30-diepoxydammar-24-en-3-yl 6-deoxy-α-D-galactopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->6)-[β-D-xylopyranosyl-(1->2)]-β-D-glucopyranosyl-(1->3) (3β,16β,23R)-16,23:16,30-Diepoxy-20-hydroxydammar-24-en-3-yl O-6-deoxy-α-D-galactopyranosyl-(1→2)-O-[O-β-D-glucopyranosyl-(1→6)-O-[β-D-xylopyranosyl-(1→2)]-β-D-glucopyranosyl-(1→3)]-α-L-arabinopyranoside ]-α-L-arabinopyranoside 1->2)]-β-D-glucopyranosyl-(1->3)]- Jujuba P.E. Jujuboside A1 Jujuboside A1,Jujuboside D JUJUBOSIDE D α-L-Arabinopyranoside, (3β,14ξ,16β,23R)-16,23:16,30-diepoxy-20-hydroxydammar-24-en-3-yl O-6-deoxy-α-D-galactopyranosyl-(1->2)-O-[O-β-D-glucopyranosyl-(1->6)-O-[β-D-xylopyranosyl-( α-L-Arabinopyranoside, (3β,16β,23R)-16,23:16,30-diepoxy-20-hydroxydammar-24-en-3-yl O-6-deoxy-α-D-galactopyranosyl-(1→2)-O-[O-β-D-glucopyranosyl-(1→6)-O-[β-D-xylopyranosyl-(1→2)]-β-D-glucopyranosyl-(1→3)]-

1.3 CAS No.: 194851-84-8

1.4 CID: 92043344

1.5 Molecular Formula: C58H94O26 (isomer)

1.6 Inchi: InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/t24-,25-,26+,27+,28-,29+,30+,31-,32+,33-,34+,35-,36+,37+,38+,39-,40-,41+,42+,43-,44-,45+,46+,47-,48+,49-,50-,51-,52-,54-,55+,56-,57-,58+/m0/s1

1.7 InChkey: KVKRFLVYJLIZFD-SWCBQSDFSA-N

1.8 Canonical Smiles: CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)O)O

1.9 Isomers 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]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O

2. Properties

2.1 Density: 1.5

2.1 Boiling point: °Cat760mmHg

2.1 Refractive index: 1.639

2.1 Flash Point: °C

2.1 Precise Quality: 1206.60000

2.1 PSA: 393.98000

2.1 logP: -2.71820

2.1 Color/Form: White powder

2.2 pKa: 12.81±0.70(Predicted)

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

View all

4. Other Information

4.0 Mesh Entry Terms: jujuboside D

5. Computational chemical data

Molecular Weight: 1207.364g/mol
Molecular Formula: C₅₈H₉₄O₂₆
Compound Is Canonicalized: True
XLogP3-AA: -1.6
Exact Mass: 1206.60333310
Monoisotopic Mass: 1206.60333310
Complexity: 2330
Rotatable Bond Count: 13
Hydrogen Bond Donor Count: 14
Hydrogen Bond Acceptor Count: 26
Topological Polar Surface Area: 394
Heavy Atom Count: 84
Defined Atom Stereocenter Count: 34
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB8PgAAAAAAAAAAAAAAAAAAAaIAAAA0aNEiQAAAAGjQAAAAGgAACAAAD1SwgAMCCAAABgCAAiBCAAAAAAAgAAAACAAAAAgRFAIAIQAiUAAFgAAPIAPA4PwPgAAAAAAAAADAAAYAADAAAYAADAAAAA==