(Q105199456)

English

[(3S,3aS,5aR,5bR,6R,7S,7aR,9S,11aR,11bR,13aR,13bS)-7,9-dihydroxy-3a,5a,5b,11a-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-6-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

chemical compound

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type of chemical entity

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subclass of

(7,9-Dihydroxy-3a,5a,5b,11a-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-6-yl) 3-(3,4-dihydroxyphenyl)prop-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

604.376389384 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₈H₅₂O₆

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canonical SMILES

O=C(OC1C(O)C2C(=C)C(O)CCC2(C)C3CCC4C5CCC(C(=C)C)C5(C)CCC4(C)C13C)C=CC6=CC=C(O)C(O)=C6

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isomeric SMILES

C=C(C)[C@@H]1CC[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(=C)[C@@H]5[C@H](O)[C@H](OC(=O)/C=C/c5ccc(O)c(O)c5)[C@@]4(C)[C@]3(C)CC[C@]12C

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found in taxon

Filicium decipiens

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stated in

A new norneohopane caffeate from Filicium decipiens

Identifiers

InChI

InChI=1S/C38H52O6/c1-21(2)24-10-11-25-26-12-14-30-36(5)17-16-27(39)22(3)32(36)33(43)34(38(30,7)37(26,6)19-18-35(24,25)4)44-31(42)15-9-23-8-13-28(40)29(41)20-23/h8-9,13,15,20,24-27,30,32-34,39-41,43H,1,3,10-12,14,16-19H2,2,4-7H3/b15-9+/t24-,25-,26+,27-,30+,32+,33-,34-,35+,36+,37+,38-/m0/s1

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InChIKey

OTAUUXKGESXLNO-GMOXMYIPSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

OTAUUXKGESXLNO-GMOXMYIPSA-N

(Q105199456)

[(3S,3aS,5aR,5bR,6R,7S,7aR,9S,11aR,11bR,13aR,13bS)-7,9-dihydroxy-3a,5a,5b,11a-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-6-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

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