(Q105113286)

English

(2S,10S,11S,15R)-2,7,11,24-tetrahydroxy-10-[(E)-3-hydroxy-3-methylbut-1-enyl]-13-methyl-19-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacyclo[14.8.0.02,11.03,8.010,15.018,23]tetracosa-1(16),3(8),4,6,13,17,19,21,23-nonaen-9-one

chemical compound

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instance of

type of chemical entity

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subclass of

2,7,11,24-Tetrahydroxy-10-(3-hydroxy-3-methylbut-1-enyl)-13-methyl-19-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacyclo[14.8.0.02,11.03,8.010,15.018,23]tetracosa-1(16),3(8),4,6,13,17,19,21,23-nonaen-9-one

1 reference

based on heuristic

inferred from SMILES

mass

662.236326656 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₆H₃₈O₁₂

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canonical SMILES

O=C1C=2C(O)=CC=CC2C3(O)C4=C(O)C=5C=CC=C(OC6OC(CO)C(O)C(O)C6O)C5C=C4C7C=C(C)CC3(O)C17C=CC(O)(C)C

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isomeric SMILES

CC1=C[C@@H]2c3cc4c(O[C@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)cccc4c(O)c3[C@@]3(O)c4cccc(O)c4C(=O)[C@]2(/C=C/C(C)(C)O)[C@@]3(O)C1

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found in taxon

Firmiana simplex

1 reference

stated in

Isoprenylated naphthoquinone dimers firmianones A, B, and C from Firmiana platanifolia

Identifiers

InChI

InChI=1S/C36H38O12/c1-16-12-21-19-13-18-17(6-4-9-23(18)47-32-30(42)29(41)28(40)24(15-37)48-32)27(39)26(19)36(46)20-7-5-8-22(38)25(20)31(43)34(21,35(36,45)14-16)11-10-33(2,3)44/h4-13,21,24,28-30,32,37-42,44-46H,14-15H2,1-3H3/b11-10+/t21-,24+,28-,29-,30-,32+,34-,35+,36+/m1/s1

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InChIKey

IHWURVMXCLJZBT-OGKMWHNXSA-N

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1 reference

15 September 2022

(Q105113286)

(2S,10S,11S,15R)-2,7,11,24-tetrahydroxy-10-[(E)-3-hydroxy-3-methylbut-1-enyl]-13-methyl-19-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacyclo[14.8.0.02,11.03,8.010,15.018,23]tetracosa-1(16),3(8),4,6,13,17,19,21,23-nonaen-9-one

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