Bicarbonate Ion → [1-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]azetidin-3-yl] methanesulfonate

HRID 166435Notes

Reaction equation

HRID 166435 reaction equation
[C:43]([BH3-:44])#[N:45].[C:47](=[O:48])([OH:49])[O-:50].[CH3:15][CH:16]([CH3:17])[CH2:18][CH2:19][CH2:20][CH:21]([CH3:22])[CH:23]1[CH2:24][CH2:25][CH:26]2[CH:27]3[CH2:28][CH2:29][CH:30]4[CH2:31][C:32](=[O:42])[CH2:33][CH2:34][C:35]4([CH3:36])[CH:37]3[CH2:38][CH2:39][C:40]12[CH3:41].[CH3:1][S:2]([OH:3])(=[O:4])=[O:5].[CH3:52][OH:53].[CH3:54][CH2:55][O:56][C:57](=[O:58])[CH3:59].[CH3:6][S:7](=[O:8])(=[O:9])[O:10][CH:11]1[CH2:12][NH:13][CH2:14]1.[Na+:46].[Na+:51].[OH2:60]>>[CH3:6][S:7](=[O:8])(=[O:9])[O:10][CH:11]1[CH2:12][N:13]([CH:32]2[CH2:31][CH:30]3[CH2:29][CH2:28][CH:27]4[CH:26]5[CH2:25][CH2:24][CH:23]([CH:21]([CH2:20][CH2:19][CH2:18][CH:16]([CH3:15])[CH3:17])[CH3:22])[C:40]5([CH3:41])[CH2:39][CH2:38][CH:37]4[C:35]3([CH3:36])[CH2:34][CH2:33]2)[CH2:14]1

Participants

10

Reactant 9

HCID 769Bicarbonate IonHCID 887MethanolHCID 923Sodium ion2×HCID 962WaterHCID 6395Methanesulfonic AcidHCID 8857Ethyl AcetateHCID 85881Cholestan-3-oneHCID 498716Cyano-borohydrideHCID 7330605Azetidin-3-yl methanesulfonate

Product 1

HCID 20377373[1-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]azetidin-3-yl] methanesulfonate

Sources & evidence

ORD record
ord-19e11b35e34c4b36bf4be8003b6782fd
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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