(Q105172042)

English

[(3S,5R,10S,13R,14R,17R)-17-[(2S,3S)-3-acetyloxy-6-methyl-5-methylideneheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

2-[7-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,4H,5H,5aH,7H,8H,9H,10H,11H-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptan-3-yl acetate

1 reference

based on heuristic

inferred from SMILES

mass

540.417860272 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₅H₅₆O₄

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canonical SMILES

O=C(OC(CC(=C)C(C)C)C(C)C1CCC2(C3=C(CCC12C)C4(C)CCC(OC(=O)C)C(C)(C)C4CC3)C)C

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isomeric SMILES

C=C(C[C@H](OC(C)=O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(C)C

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found in taxon

Pisolithus arhizus

1 reference

stated in

Triterpenoids of the fungus Pisolithus tinctorius*

Pisolithus tinctorius

1 reference

stated in

Triterpenoids of the fungus Pisolithus tinctorius*

Identifiers

InChI

InChI=1S/C35H56O4/c1-21(2)22(3)20-29(38-24(5)36)23(4)26-14-18-35(11)28-12-13-30-32(7,8)31(39-25(6)37)16-17-33(30,9)27(28)15-19-34(26,35)10/h21,23,26,29-31H,3,12-20H2,1-2,4-11H3/t23-,26+,29-,30-,31-,33+,34+,35-/m0/s1

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InChIKey

MUBMXDWHZHJXAI-KQIUQGCDSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

MUBMXDWHZHJXAI-KQIUQGCDSA-N

(Q105172042)

[(3S,5R,10S,13R,14R,17R)-17-[(2S,3S)-3-acetyloxy-6-methyl-5-methylideneheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

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Identifiers

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