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SCFBio, IIT Delhi Hauz Khas, New Delhi

Chemical Library

Physicochemical properties (MW, LogP) of all entries.

Total Rows 105,909
Pages 4,237
BIMP_ID Name Mol Weight LogP HBD HBA TPSA Rotatable Bonds
(1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,14-dione
308.40
2.5
1
5
72.83
1
[(1S,2R,4S,5R,6S,7R,8S,9S)-4,5,7-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate
574.60
3.2
0
11
140.73
12
[(1S,2R,4S,5R,6S,7S,8R,9R,12R)-4,8,12-triacetyloxy-2,6,10,10-tetramethyl-7-(2-methylbutanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
616.70
4.8
0
11
140.73
13
[(1S,2R,4S,5R,6S,7S,8R,9R,12R)-5,12-diacetyloxy-7,8-dibenzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate
698.80
6.7
0
11
140.73
13
[(1S,2R,4S,5R,6S,7S,8R,9R,12R)-4,7,8,12-tetraacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
574.60
3.4
0
11
140.73
11
[(1S,2R,4S,5R,6S,7S,8R,9R,12R)-5,8,12-triacetyloxy-4-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
532.60
2.8
1
10
134.66
9
[(1S,2R,4S,5R,6S,7S,8R,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-4-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate
594.60
4.5
1
10
134.66
10
[(1S,2R,4S,5R,6S,7S,8R,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-4-hydroxy-2,10,10-trimethyl-8-(2-methylbutanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
632.70
3.6
1
12
160.96
14
[(1S,2R,4S,5R,6S,7S,8R,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-4-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate
652.70
3.8
1
12
160.96
13
[(1S,2R,4S,5R,6S,7S,8S,9R,12R)-5,8,12-triacetyloxy-6-(acetyloxymethyl)-4-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
590.60
2.2
1
12
160.96
12
[(1S,3R,18S,19R,20R,21R,22S,23S,24R,25R,26S)-19,20,22,23,25-pentaacetyloxy-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate
805.80
0.5
1
19
252.75
13
[(1S,3R,18S,19R,20R,21S,22S,24R,25R,26S)-19,20,22-triacetyloxy-25,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-9-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate
719.70
-0.5
2
17
237.45
9
[(1S,3R,18S,19R,20R,21R,22S,23S,24R,25R,26S)-19,20,22-triacetyloxy-23,25,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-9-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate
721.70
-0.7
3
17
240.61
9
[(1S,3R,18S,19R,20R,21R,22S,23S,24S,25R,26S)-19,20,22,23-tetraacetyloxy-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-9-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate
763.70
-0.1
2
18
246.68
11
[(1S,3R,18S,19R,20R,21R,22S,23S,24R,25R,26S)-19,20,22,23,25-pentaacetyloxy-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-9-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate
805.80
0.5
1
19
252.75
13
(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
622.90
5.6
6
8
139.84
7
Xyl(b1-6)Glc(b)-O-iPr
354.35
-3.3
6
10
158.3
5
[(1S,3R,18S,19R,20R,21R,22S,23S,24R,25R,26S)-19,20,22,23-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-9-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] 4-bromobenzoate
946.70
2.8
1
19
252.75
14
[(1S,3R,18S,19R,20R,21R,22S,23S,24R,25R,26S)-19,20,22,23-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-9-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] pyridine-3-carboxylate
868.80
1.1
1
20
265.64
14
[(1S,3R,18S,19R,20R,21R,22S,23S,24R,25R,26S)-19,20,22,23-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-9-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] furan-2-carboxylate
857.80
1.5
1
20
265.89
14
[(1S,3R,18S,19R,20R,21R,22S,23S,24R,25R,26S)-19,20,22,23-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-9-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] dodecanoate
946.00
5.6
1
19
252.75
23
[(1S,3R,18S,19R,20R,21R,22S,23S,24R,25R,26S)-19,20,22,23-tetraacetyloxy-25-(dimethylcarbamoyloxy)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-9-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate
834.80
0.5
1
19
255.99
13
[(1R,3R,18S,19R,20R,21R,22S,23S,24S,26S)-19,20,22,23-tetraacetyloxy-26-hydroxy-3,15,26-trimethyl-6,16,25-trioxo-2,5,17-trioxa-9-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate
761.70
0
1
18
243.52
11
[(1S,3R,14S,15S,18S,19R,20R,21S,22S,24R,25R,26R)-19,20,22,25-tetraacetyloxy-3,14,15,26-tetramethyl-6,16,23-trioxo-2,5,17-trioxa-8-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate
759.70
2
0
17
223.29
11
(1R,2S,6R,7S,8S,11R,12R)-2,6,8,12-tetrahydroxy-4-[(2S)-1-hydroxypropan-2-yl]-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.02,6.08,12]pentadec-3-en-14-one
382.40
-1.6
5
7
127.45
2
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