(Q105288484)

English

[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-oxohexadecanoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

(1-Acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) 3-oxohexadecanoate

1 reference

based on heuristic

inferred from SMILES

mass

680.574360912 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₅H₇₆O₄

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canonical SMILES

O=C(OC1CCC2(C)C(CCC3(C)C2CCC4C5C(C(=O)C)CCC5(C)CCC43C)C1(C)C)CC(=O)CCCCCCCCCCCCC

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isomeric SMILES

CCCCCCCCCCCCCC(=O)CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@H](C(C)=O)CC[C@]4(C)CC[C@]23C)C1(C)C

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found in taxon

Solidago canadensis

1 reference

stated in

New lupane triterpenoids from Solidago canadensis that inhibit the lyase activity of DNA polymerase beta.

Identifiers

InChI

InChI=1S/C45H76O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-33(47)31-39(48)49-38-25-27-43(6)36(41(38,3)4)24-28-45(8)37(43)22-21-35-40-34(32(2)46)23-26-42(40,5)29-30-44(35,45)7/h34-38,40H,9-31H2,1-8H3/t34-,35+,36-,37+,38-,40+,42+,43-,44+,45+/m0/s1

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InChIKey

VLLIRBTWMGPOAA-AAYCFXMQSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

VLLIRBTWMGPOAA-AAYCFXMQSA-N

(Q105288484)

[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-oxohexadecanoate

Statements

Identifiers

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