(Q104971487)

English

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

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)-15-methoxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol

1 reference

based on heuristic

inferred from SMILES

mass

458.37599546 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₀H₅₀O₃

0 references

canonical SMILES

OC1C(=C)C2CC(O)C3=C4C(OC)CC(C(C)CCC(C)C(C)C)C4(C)CCC3C2(C)CC1

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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)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/C30H50O3/c1-17(2)18(3)9-10-19(4)22-16-26(33-8)28-27-21(11-13-30(22,28)7)29(6)14-12-24(31)20(5)23(29)15-25(27)32/h17-19,21-26,31-32H,5,9-16H2,1-4,6-8H3/t18-,19-,21+,22-,23+,24+,25-,26+,29-,30-/m1/s1

0 references

InChIKey

CWRYUKLRZWGXRW-BXPUGFGSSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

CWRYUKLRZWGXRW-BXPUGFGSSA-N

1 reference

(Q104971487)

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

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