(Q104939342)

English

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl hexadecanoate

chemical compound

In more languages

Statements

type of chemical entity

0 references

[3,4,5-Triacetyloxy-6-[[17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl hexadecanoate

1 reference

based on heuristic

inferred from SMILES

952.663963764 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₅₇H₉₂O₁₁

0 references

canonical SMILES

O=C(OC1C(OC2CC3=CC(=O)C4C(CCC5(C)C(CCC45)C(C=CC(CC)C(C)C)C)C3(C)CC2)OC(COC(=O)CCCCCCCCCCCCCCC)C(OC(=O)C)C1OC(=O)C)C

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isomeric SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC(=O)[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@@H]3[C@H](C)/C=C/[C@@H](CC)C(C)C)C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O

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Pontederia africana

1 reference

Two Cerebrosides and One Acylglycosyl Sterol fromMonochoria Vaginalis

Identifiers

InChI=1S/C57H92O11/c1-11-13-14-15-16-17-18-19-20-21-22-23-24-25-50(62)63-36-49-52(64-39(6)58)53(65-40(7)59)54(66-41(8)60)55(68-49)67-44-30-32-56(9)43(34-44)35-48(61)51-46-29-28-45(57(46,10)33-31-47(51)56)38(5)26-27-42(12-2)37(3)4/h26-27,35,37-38,42,44-47,49,51-55H,11-25,28-34,36H2,1-10H3/b27-26+/t38-,42-,44+,45-,46+,47+,49-,51+,52-,53+,54-,55-,56+,57-/m1/s1

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BOOPDUBIBNLJCV-KDMXAGQWSA-N

0 references

1 reference

17 September 2022

based on heuristic

inferred from InChIKey

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