Calcium Cation → 20-Oxopregnan-3-yl acetate

HRID 281878Notes

Reaction equation

HRID 281878 reaction equation
[C:1](=[O:2])([O-:3])[O-:4].[C:32]([CH3:33])(=[O:34])[O:35][CH:36]1[CH2:37][CH:38]2[CH2:39][CH2:40][CH:41]3[CH:42]4[CH2:43][CH2:44][CH:45]([C:46]([CH3:47])([C:48]#[N:49])[OH:50])[C:51]4([CH3:59])[CH2:52][CH2:53][CH:54]3[C:55]2([CH3:58])[CH2:56][CH2:57]1.[C:6]([CH3:7])(=[O:8])[O:9][CH:10]1[CH2:11][CH:12]2[CH2:13][CH2:14][CH:15]3[CH:16]4[CH2:17][CH2:18][CH:19]([C:20]([CH3:21])=[O:22])[C:23]4([CH3:31])[CH2:24][CH2:25][CH:26]3[C:27]2([CH3:30])[CH2:28][CH2:29]1.[CH2:60]1[CH2:61][CH2:62][CH2:63][CH2:64][CH2:65]1.[Ca+2:5]>>[C:32]([CH3:33])(=[O:34])[O:35][CH:36]1[CH2:37][CH:38]2[CH2:39][CH2:40][CH:41]3[CH:42]4[CH2:43][CH2:44][CH:45]([C:46]([CH3:47])=[O:50])[C:51]4([CH3:59])[CH2:52][CH2:53][CH:54]3[C:55]2([CH3:58])[CH2:56][CH2:57]1.[C:6]([CH3:7])(=[O:8])[O:9][CH:10]1[CH2:11][CH:12]2[CH2:13][CH2:14][CH:15]3[CH:16]4[CH2:17][CH2:18][CH:19]([C:20]([CH3:21])=[O:22])[C:23]4([CH2:31][C:48]#[N:49])[CH2:24][CH2:25][CH:26]3[C:27]2([CH3:30])[CH2:28][CH2:29]1

Participants

7

Reactant 5

HCID 271Calcium CationHCID 8078CyclohexaneHCID 19660Carbonate IonHCID 29638120-Oxopregnan-3-yl acetateHCID 178475305[17-(1-cyano-1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Product 2

HCID 29638120-Oxopregnan-3-yl acetateHCID 178475322HCID 178475322, compound

Sources & evidence

ORD record
ord-1fec7d1771b44def8d7db5a79c5c4376
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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