(Q105287682)

English

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

chemical compound

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instance of

type of chemical entity

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subclass of

(3a-Formyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) 3-(4-hydroxyphenyl)prop-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

586.402210208 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

3-(E)-Coumaroylbetulinaldehyde

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₉H₅₄O₄

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canonical SMILES

O=CC12CCC(C(=C)C)C2C3CCC4C5(C)CCC(OC(=O)C=CC6=CC=C(O)C=C6)C(C)(C)C5CCC4(C)C3(C)CC1

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isomeric SMILES

C=C(C)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12

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found in taxon

Diospyros maritima

1 reference

stated in

Two new lupane-type triterpenes from diospyros maritima

Identifiers

InChI

InChI=1S/C39H54O4/c1-25(2)28-16-21-39(24-40)23-22-37(6)29(34(28)39)13-14-31-36(5)19-18-32(35(3,4)30(36)17-20-38(31,37)7)43-33(42)15-10-26-8-11-27(41)12-9-26/h8-12,15,24,28-32,34,41H,1,13-14,16-23H2,2-7H3/b15-10+/t28-,29+,30-,31+,32-,34-,36+,37+,38+,39+/m0/s1

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InChIKey

VKDMMNZFFPVATI-YINWEJGLSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

VKDMMNZFFPVATI-YINWEJGLSA-N

(Q105287682)

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

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