(Q105213119)

English

(5R,7R,8S,9R,10R,13S,14R,17S)-17-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-methoxyoxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

(1S,3bS,4R,5aR,9aR,9bR,11aS)-1-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-methoxyoxolan-3-yl]-4-hydroxy-3b,6,6,9a,11a-pentamethyl-1H,2H,3H,3aH,4H,5H,5aH,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

1 reference

based on heuristic

inferred from SMILES

mass

500.350174636 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₁H₄₈O₅

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canonical SMILES

O=C1C=CC2(C)C3CCC4(C)C(CCC4C3(C)C(O)CC2C1(C)C)C5CC(OC5OC)C6OC6(C)C

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isomeric SMILES

CO[C@@H]1O[C@@H]([C@@H]2OC2(C)C)C[C@H]1[C@@H]1CC[C@@H]2[C@@]1(C)CC[C@H]1[C@@]2(C)[C@H](O)C[C@H]2C(C)(C)C(=O)C=C[C@@]21C

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found in taxon

Turraea pubescens

1 reference

stated in

Bioactive limonoid and triterpenoid constituents of Turraea pubescens

Identifiers

InChI

InChI=1S/C31H48O5/c1-27(2)22-16-24(33)31(7)20-10-9-18(17-15-19(35-26(17)34-8)25-28(3,4)36-25)29(20,5)13-11-21(31)30(22,6)14-12-23(27)32/h12,14,17-22,24-26,33H,9-11,13,15-16H2,1-8H3/t17-,18-,19+,20+,21+,22-,24+,25-,26+,29-,30+,31-/m0/s1

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InChIKey

PPZXDUFPMKSAJC-SQRKLTNRSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

PPZXDUFPMKSAJC-SQRKLTNRSA-N

1 reference

(Q105213119)

(5R,7R,8S,9R,10R,13S,14R,17S)-17-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-methoxyoxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

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Identifiers

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