(Q105141403)

English

[(1S,2R,4S,5S,9S,10S,12S,13R,15R,16R)-5-formyl-2,12,16-trihydroxy-5,9-dimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[(1S,2R,4S,5S,9S,10S,12S,15R,16R)-5-formyl-2,12,16-trihydroxy-5,9-dimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

1 reference

based on heuristic

inferred from SMILES

(5-Formyl-2,12,16-trihydroxy-5,9-dimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate

1 reference

based on heuristic

inferred from SMILES

mass

392.219888744 dalton

1 reference

1 reference

inferred from InChIKey

chemical formula

C₂₂H₃₂O₆

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canonical SMILES

O=CC1(C)CCCC2(C)C1CC(O)C34C(OC(=O)C)C(=C)C(C(O)CC23)C4O

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isomeric SMILES

C=C1[C@@H]2[C@@H](O)C[C@H]3[C@]4(C)CCC[C@](C)(C=O)[C@H]4C[C@@H](O)[C@]3([C@@H]1OC(C)=O)[C@@H]2O

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found in taxon

Isodon albopilosus

1 reference

stated in

ent-Kaurane Diterpenoids from Isodon albopilosus

Identifiers

InChI

InChI=1S/C22H32O6/c1-11-17-13(25)8-15-21(4)7-5-6-20(3,10-23)14(21)9-16(26)22(15,18(17)27)19(11)28-12(2)24/h10,13-19,25-27H,1,5-9H2,2-4H3/t13-,14+,15-,16+,17+,18+,19+,20+,21+,22-/m0/s1

0 references

InChIKey

KHZOGQHLEYJQTH-XERPCXPWSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

KHZOGQHLEYJQTH-XERPCXPWSA-N

(Q105141403)

[(1S,2R,4S,5S,9S,10S,12S,13R,15R,16R)-5-formyl-2,12,16-trihydroxy-5,9-dimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

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