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Also known as: Qk6vn86e3t, 88048-09-3, Unii-qk6vn86e3t, Chembl499185, .beta.-d-galactopyranoside, (3.beta.,5.alpha.,22.alpha.,25r)-26-(.beta.-d-glucopyranosyloxy)-22-hydroxyfurostan-3-yl o-.beta.-d-glucopyranosyl-(1->2)-o-(.beta.-d-xylopyranosyl-(1->3))-o-.beta.-d-glucopyranosyl-(1->4)-, Beta-d-galactopyranoside, (3beta,5alpha,22alpha,25r)-26-(beta-d-glucopyranosyloxy)-22-hydroxyfurostan-3-yl o-beta-d-glucopyranosyl-(1->2)-o-(beta-d-xylopyranosyl-(1->3))-o-beta-d-glucopyranosyl-(1->4)-

Molecular Formula

C₅₆H₉₄O₂₈

Molecular Weight

1215.3 g/mol

InChI Key

FJLUJBDSFBGOPL-YOKUEUOXSA-N

FDA UNII

QK6VN86E3T

(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-{[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0,.0,.0,]icosan-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is a natural product found in Solanum americanum, Capsicum annuum var. annuum, and other organisms with data available.

1 2D Structure

Uttroside B

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-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

2.1.2 InChI

InChI=1S/C56H94O28/c1-21(19-74-49-43(70)39(66)36(63)30(15-57)77-49)7-12-56(73)22(2)34-29(84-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)76-51-45(72)41(68)46(33(18-60)80-51)81-53-48(83-52-44(71)40(67)37(64)31(16-58)78-52)47(38(65)32(17-59)79-53)82-50-42(69)35(62)28(61)20-75-50/h21-53,57-73H,5-20H2,1-4H3/t21-,22+,23+,24+,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+,53+,54+,55+,56-/m1/s1

2.1.3 InChI Key

FJLUJBDSFBGOPL-YOKUEUOXSA-N

2.1.4 Canonical SMILES

CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O

2.1.5 Isomeric 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[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

QK6VN86E3T

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Qk6vn86e3t

2. 88048-09-3

3. Unii-qk6vn86e3t

4. Chembl499185

5. .beta.-d-galactopyranoside, (3.beta.,5.alpha.,22.alpha.,25r)-26-(.beta.-d-glucopyranosyloxy)-22-hydroxyfurostan-3-yl O-.beta.-d-glucopyranosyl-(1->2)-o-(.beta.-d-xylopyranosyl-(1->3))-o-.beta.-d-glucopyranosyl-(1->4)-

6. Beta-d-galactopyranoside, (3beta,5alpha,22alpha,25r)-26-(beta-d-glucopyranosyloxy)-22-hydroxyfurostan-3-yl O-beta-d-glucopyranosyl-(1->2)-o-(beta-d-xylopyranosyl-(1->3))-o-beta-d-glucopyranosyl-(1->4)-

2.4 Create Date

2010-01-26

3 Chemical and Physical Properties

Molecular Formula	C₅₆H₉₄O₂₈
Molecular Weight	1215.3 g/mol
XLogP3	-3
Hydrogen Bond Donor Count	17
Hydrogen Bond Acceptor Count	28
Rotatable Bond Count	18
Exact Mass	1214.59316234 g/mol
Monoisotopic Mass	1214.59316234 g/mol
Topological Polar Surface Area	445 Å²
Heavy Atom Count	84
Formal Charge	0
Complexity	2140
Isotope Atom Count	0
Defined Atom Stereocenter Count	36
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1