(Q105176576)

English

(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl hexadecanoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[(3aS,5aR,5bR,7aR,11aR,11bS,13aS,13bS)-3a-(hydroxymethyl)-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] hexadecanoate

1 reference

based on heuristic

inferred from SMILES

[3a-(Hydroxymethyl)-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] hexadecanoate

1 reference

based on heuristic

inferred from SMILES

mass

680.61074642 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₆H₈₀O₃

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canonical SMILES

O=C(OC1CCC2(C)C(CCC3(C)C2CCC4C5C(C(=C)C)CCC5(CO)CCC43C)C1(C)C)CCCCCCCCCCCCCCC

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isomeric SMILES

C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

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found in taxon

Great yellow gentian

1 reference

stated in

New triterpenoids from Gentiana lutea

Swertia angustifolia

1 reference

stated in

Two new xanthones from Swertia angustifolia

Minquartia guianensis

1 reference

stated in

Triterpenes, lichexanthone and an acetylenic acid from Minquartia guianensis

Identifiers

InChI

InChI=1S/C46H80O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)49-39-27-28-43(6)37(42(39,4)5)26-29-45(8)38(43)24-23-36-41-35(34(2)3)25-30-46(41,33-47)32-31-44(36,45)7/h35-39,41,47H,2,9-33H2,1,3-8H3/t35-,36+,37-,38+,39-,41+,43-,44+,45+,46+/m0/s1

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InChIKey

NAXJLYBHSMUSAV-JGYMROJHSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

NAXJLYBHSMUSAV-JGYMROJHSA-N

1 reference

(Q105176576)

(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl hexadecanoate

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Identifiers

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