(Q105228972)

English

(1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-hydroxy-11-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

chemical compound

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instance of

type of chemical entity

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subclass of

10-hydroxy-11-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

648.402604132 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₀H₅₆O₇

0 references

canonical SMILES

O=C(OC1CC2(C)C(CCC3(C)C2CC=C4C5C(C)C(C)CCC5(C(=O)O)CCC43C)C(C)(C)C1O)C=CC6=CC=C(O)C(OC)=C6

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isomeric SMILES

COc1cc(/C=C/C(=O)O[C@@H]2C[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@]34C)C(C)(C)[C@H]2O)ccc1O

0 references

found in taxon

Leptospermum scoparium

1 reference

stated in

Triterpenoids and flavonoids from Leptospermum scoparium

Identifiers

InChI

InChI=1S/C40H56O7/c1-23-15-18-40(35(44)45)20-19-38(6)26(33(40)24(23)2)11-13-31-37(5)22-29(34(43)36(3,4)30(37)16-17-39(31,38)7)47-32(42)14-10-25-9-12-27(41)28(21-25)46-8/h9-12,14,21,23-24,29-31,33-34,41,43H,13,15-20,22H2,1-8H3,(H,44,45)/b14-10+/t23-,24+,29-,30+,31-,33+,34+,37+,38-,39-,40+/m1/s1

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InChIKey

QVWRWMJXTWVRCW-FBCCEFGOSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

QVWRWMJXTWVRCW-FBCCEFGOSA-N

(Q105228972)

(1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-hydroxy-11-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

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Identifiers

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