(Q105121751)

English

(6S,8R,9R,10S,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

(6beta,24R)-6-Hydroxystigmast-4-en-3-one

1 reference

based on heuristic

inferred from SMILES

6-Hydroxystigmast-4-en-3-one

1 reference

based on heuristic

inferred from SMILES

mass

428.365430776 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(6S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

1 reference

based on heuristic

inferred from InChI

6beta-hydroxystigmast-4-en-3-one

1 reference

based on heuristic

inferred from InChI

6alpha-Hydroxystigmast-4-en-3-one

1 reference

based on heuristic

inferred from InChI

(6R,8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₉H₄₈O₂

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canonical SMILES

O=C1C=C2C(O)CC3C(CCC4(C)C(CCC34)C(C)CCC(CC)C(C)C)C2(C)CC1

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isomeric SMILES

CC[C@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@H](O)C4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C)C(C)C

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found in taxon

Sambucus ebulus

1 reference

stated in

[A hydroxysteroid ketone in the radix of Sambucus ebulus L]

Identifiers

InChI

InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25,27,31H,7-15,17H2,1-6H3/t19-,20-,22-,23+,24-,25-,27+,28-,29+/m1/s1

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InChIKey

IWNCBADONFSAAW-PZZWZZNKSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

IWNCBADONFSAAW-PZZWZZNKSA-N

(Q105121751)

(6S,8R,9R,10S,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

Statements

Identifiers

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