(Q104954696)

English

(2S,4aS,6aR,6aR,6bS,8aR,12aS,14aS,14bR)-8a-formyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid

chemical compound

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instance of

type of chemical entity

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subclass of

(2R,4aS,6aR,8aR,12bR,14aS)-8a-formyl-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

(2R,4aS,6aR,6aR,8aR,14aS,14bR)-8a-formyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

8a-formyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

484.318874508 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

(2R,4aS,6aR,6aR,6bR,8aR,12aS,14aS,14bR)-8a-formyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₀H₄₄O₅

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canonical SMILES

O=CC12C(=C(O)C(=O)CC1C3(C)CCC4(C)C5CC(C(=O)O)(C)CCC5(C)CCC4(C)C3CC2)C

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isomeric SMILES

CC1=C(O)C(=O)C[C@@H]2[C@]1(C=O)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C

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found in taxon

Tripterygium doianum

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stated in

Terpenoids from Tripterygium doianum (Celastraceae)

Tripterygium wilfordii

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stated in

Triterpenoids from Tripterygium wilfordii

Identifiers

InChI

InChI=1S/C30H44O5/c1-18-23(33)19(32)15-21-27(4)12-14-29(6)22-16-26(3,24(34)35)10-9-25(22,2)11-13-28(29,5)20(27)7-8-30(18,21)17-31/h17,20-22,33H,7-16H2,1-6H3,(H,34,35)/t20-,21-,22+,25+,26-,27+,28+,29-,30-/m0/s1

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InChIKey

CDOKUYLTAYCBST-PRVIFPDFSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q104954696)

(2S,4aS,6aR,6aR,6bS,8aR,12aS,14aS,14bR)-8a-formyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid

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