(Q105187605)

English

(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

chemical compound

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instance of

type of chemical entity

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subclass of

3-(3,5-Dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

1 reference

based on heuristic

inferred from SMILES

mass

560.298532988 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₁H₄₄O₉

0 references

canonical SMILES

O=CC12CCC(OC3OC(C)C(O)C(OC)C3O)CC2CCC4C1CCC5(C)C(C6=COC(=O)C=C6)CCC45O

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isomeric SMILES

CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C=O)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](c5ccc(=O)oc5)CC[C@]43O)C2)[C@H]1O

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found in taxon

Bowiea volubilis

2 references

stated in

Über die Glykoside von Bowiea volubilisHarvey. 1. Mitteilung. Glykoside und Aglykone, 60. Mitteilung

stated in

Über pflanzliche Herzgifte, XXXIII Zur Kenntnis der Bufadienolid-Glykoside aus Bowiea Volubilis Harvey

Identifiers

InChI

InChI=1S/C31H44O9/c1-17-25(34)27(37-3)26(35)28(39-17)40-20-8-12-30(16-32)19(14-20)5-6-23-22(30)9-11-29(2)21(10-13-31(23,29)36)18-4-7-24(33)38-15-18/h4,7,15-17,19-23,25-28,34-36H,5-6,8-14H2,1-3H3/t17-,19-,20-,21+,22-,23+,25-,26-,27+,28-,29+,30+,31-/m0/s1

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InChIKey

NYOVJCZRJINYSI-QHBUIEHJSA-N

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CAS Registry Number

110098-43-6

1 reference

stated in

CAS (formerly Chemical Abstracts Service)

25 January 2022

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

NYOVJCZRJINYSI-QHBUIEHJSA-N

1 reference

1 reference

matched by identifier from

InChIKey

NYOVJCZRJINYSI-QHBUIEHJSA-N

(Q105187605)

(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

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