(Q105298557)

English

[(2R,3R,4S,4aR,4bR,5S,7S,8aS,9S,10aR)-2,3,9-triacetyloxy-7-ethenyl-5,8a-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-4-yl] benzoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

2,3,9-tris(acetyloxy)-7-ethenyl-5,8a-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-octahydro-2H-phenanthren-4-yl benzoate

1 reference

based on heuristic

inferred from SMILES

mass

614.272712164 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₃H₄₂O₁₁

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canonical SMILES

O=C(OC1C(OC(=O)C)C(OC(=O)C)C(C)(C)C2CC(OC(=O)C)C3(O)C(=O)C(C=C)(C)CC(O)C3C12C)C=4C=CC=CC4

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isomeric SMILES

C=C[C@]1(C)C[C@H](O)[C@@H]2[C@@](O)(C1=O)[C@@H](OC(C)=O)C[C@@H]1C(C)(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@]12C

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found in taxon

Orthosiphon aristatus var. aristatus

1 reference

stated in

Nitric oxide inhibitory isopimarane-type diterpenes from Orthosiphon stamineus of Indonesia.

Identifiers

InChI

InChI=1S/C33H42O11/c1-9-31(7)16-21(37)25-32(8)22(15-23(41-17(2)34)33(25,40)29(31)39)30(5,6)26(43-19(4)36)24(42-18(3)35)27(32)44-28(38)20-13-11-10-12-14-20/h9-14,21-27,37,40H,1,15-16H2,2-8H3/t21-,22+,23-,24+,25-,26-,27+,31+,32+,33+/m0/s1

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InChIKey

VXLLVGCAWRWNCI-RBGVSJBOSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

VXLLVGCAWRWNCI-RBGVSJBOSA-N

(Q105298557)

[(2R,3R,4S,4aR,4bR,5S,7S,8aS,9S,10aR)-2,3,9-triacetyloxy-7-ethenyl-5,8a-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-4-yl] benzoate

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Identifiers

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