(Q105210604)

English

[(3S,5R,7R,9R,10S,13R,15S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3,7-dihydroxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl] pentadecanoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[17-(5,6-Dimethylheptan-2-yl)-3,7-dihydroxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl] pentadecanoate

1 reference

based on heuristic

inferred from SMILES

mass

668.574360912 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₄H₇₆O₄

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canonical SMILES

O=C(OC1C2=C3C(O)CC4C(=C)C(O)CCC4(C)C3CCC2(C)C(C1)C(C)CCC(C)C(C)C)CCCCCCCCCCCCCC

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isomeric SMILES

C=C1[C@@H](O)CC[C@@]2(C)[C@H]1C[C@@H](O)C1=C3[C@@H](OC(=O)CCCCCCCCCCCCCC)C[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]3(C)CC[C@@H]12

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found in taxon

Theonella swinhoei

1 reference

stated in

Structures of nine oxygenated 4-methylene sterols from Hachijo marine sponge Theonella swinhoei

Identifiers

InChI

InChI=1S/C44H76O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-40(47)48-39-29-35(32(5)23-22-31(4)30(2)3)44(8)26-24-34-41(42(39)44)38(46)28-36-33(6)37(45)25-27-43(34,36)7/h30-32,34-39,45-46H,6,9-29H2,1-5,7-8H3/t31-,32-,34+,35-,36+,37+,38-,39+,43-,44-/m1/s1

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InChIKey

PKSKIWSKBOYEMQ-FDUJCSFYSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

PKSKIWSKBOYEMQ-FDUJCSFYSA-N

(Q105210604)

[(3S,5R,7R,9R,10S,13R,15S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3,7-dihydroxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl] pentadecanoate

Statements

Identifiers

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