(Q104999912)

English

(3S,4S,4aS,5R,6R,6aS,7R,11aS,11bR)-6-acetyloxy-5-benzoyloxy-3,4a-dihydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

6-acetyloxy-5-benzoyloxy-3,4a-dihydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

526.220282668 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₉H₃₄O₉

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canonical SMILES

O=C(OC1C(OC(=O)C)C2C(C=3C=COC3CC2C4(C)CCC(O)C(C(=O)O)(C)C14O)C)C=5C=CC=CC5

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isomeric SMILES

CC(=O)O[C@@H]1[C@@H]2[C@H](Cc3occc3[C@@H]2C)[C@@]2(C)CC[C@H](O)[C@](C)(C(=O)O)[C@]2(O)[C@@H]1OC(=O)c1ccccc1

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found in taxon

Alpinia pulcherrima

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stated in

Cassane Diterpenoids of Caesalpinia pulcherrima

Caesalpinia pulcherrima

1 reference

stated in

Cassane Diterpenoids of Caesalpinia pulcherrima

Identifiers

InChI

InChI=1S/C29H34O9/c1-15-18-11-13-36-20(18)14-19-22(15)23(37-16(2)30)24(38-25(32)17-8-6-5-7-9-17)29(35)27(19,3)12-10-21(31)28(29,4)26(33)34/h5-9,11,13,15,19,21-24,31,35H,10,12,14H2,1-4H3,(H,33,34)/t15-,19-,21-,22-,23+,24+,27+,28+,29-/m0/s1

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InChIKey

FQVIARFFWPPJGL-IUOXXDEOSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q104999912)

(3S,4S,4aS,5R,6R,6aS,7R,11aS,11bR)-6-acetyloxy-5-benzoyloxy-3,4a-dihydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid

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