(Q104972963)

English

[3,4,5-tris(acetyloxy)-6-{[2-(acetyloxy)-1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-7-hydroxy-3a,6,6,9b,11a-pentamethyl-1H,2H,3H,3bH,4H,7H,8H,9H,9aH,10H,11H-cyclopenta[a]phenanthren-8-yl]oxy}oxan-2-yl]methyl acetate

group of stereoisomers with the chemical formula C₄₆H₇₀O₁₆

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instance of

group of stereoisomers

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subclass of

cucurbitane triterpenoid

1 reference

inferred from

cucurbitane triterpenoid

mass

878.4663861600005 dalton

1 reference

based on heuristic

inferred from InChI

chemical formula

C₄₆H₇₀O₁₆

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canonical SMILES

O=C(OCC1OC(OC2CC3C(=CCC4C3(C)CCC5(C)C(C(OC(=O)C)CC45C)C(O)(C(=O)CCC(O)(C)C)C)C(C)(C)C2O)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C

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Identifiers

InChI

InChI=1S/C46H70O16/c1-23(47)56-22-32-35(58-25(3)49)36(59-26(4)50)37(60-27(5)51)40(62-32)61-30-20-29-28(42(8,9)39(30)53)14-15-33-43(29,10)18-19-44(11)38(31(57-24(2)48)21-45(33,44)12)46(13,55)34(52)16-17-41(6,7)54/h14,29-33,35-40,53-55H,15-22H2,1-13H3

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InChIKey

CZPHRKFYAPLYQP-UHFFFAOYSA-N

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PubChem CID

14447028

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

CZPHRKFYAPLYQP-UHFFFAOYSA-N

(Q104972963)

[3,4,5-tris(acetyloxy)-6-{[2-(acetyloxy)-1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-7-hydroxy-3a,6,6,9b,11a-pentamethyl-1H,2H,3H,3bH,4H,7H,8H,9H,9aH,10H,11H-cyclopenta[a]phenanthren-8-yl]oxy}oxan-2-yl]methyl acetate

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