(Q105193284)

English

(3S,4aR,6aR,6aR,6bR,8aS,12S,12aR,13S,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,13-diol

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1H-picene-3,13-diol

1 reference

based on heuristic

inferred from SMILES

mass

442.38108084 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₀H₅₀O₂

0 references

canonical SMILES

OC1CC2C3(C)CCC(O)C(C)(C)C3CCC2(C)C4(C)CCC5(C)CC=C(C)C(C)C5C14

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isomeric SMILES

CC1=CC[C@]2(C)CC[C@]3(C)[C@H]([C@@H](O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C

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found in taxon

Calendula officinalis

1 reference

stated in

Plant substances. XI. Calendin - The bitter principle from Calendula officinalis L.

Identifiers

InChI

InChI=1S/C30H50O2/c1-18-9-12-27(5)15-16-30(8)25(24(27)19(18)2)20(31)17-22-28(6)13-11-23(32)26(3,4)21(28)10-14-29(22,30)7/h9,19-25,31-32H,10-17H2,1-8H3/t19-,20+,21+,22-,23+,24-,25-,27-,28+,29-,30-/m1/s1

0 references

InChIKey

OJUDBVSWCQTDLI-AIEURULQSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105193284)

(3S,4aR,6aR,6aR,6bR,8aS,12S,12aR,13S,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,13-diol

Statements

Identifiers

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