Showing NP-Card for Sch 58775 (NP0004399)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:52:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:49:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004399 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Sch 58775 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Sch 58775 is found in Micromonospora and Micromonospora carbonacea. Sch 58775 was first documented in 2002 (PMID: 12444681). Based on a literature review very few articles have been published on (2R,3R,4R,6S)-6-[(2R,3aR,4R,4'R,5'S,6S,6'R,7S,7aR)-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5S,6S)-6-[(2R,3'R,3aS,4'R,5'R,6S,7R,7aS)-5'-(2,4-dihydroxy-6-methylbenzoyloxy)-4'-(formyloxy)-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',7-dioloxy]-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy}-4,6',7a-trimethyl-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-4',7-dioloxy]-4-{[(2S,4S,5R,6S)-5-methoxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy}-2-methyloxan-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004399 (Sch 58775)
Mrv1652307012117523D
209220 0 0 0 0 999 V2000
5.8424 1.4843 2.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
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33136 1 6 0 0 0
34137 1 0 0 0 0
36138 1 6 0 0 0
37139 1 1 0 0 0
38140 1 0 0 0 0
39141 1 6 0 0 0
41142 1 0 0 0 0
41143 1 0 0 0 0
41144 1 0 0 0 0
42145 1 6 0 0 0
43146 1 0 0 0 0
44147 1 1 0 0 0
46148 1 1 0 0 0
48149 1 1 0 0 0
49150 1 0 0 0 0
49151 1 0 0 0 0
49152 1 0 0 0 0
50153 1 1 0 0 0
52154 1 0 0 0 0
52155 1 0 0 0 0
52156 1 0 0 0 0
53157 1 1 0 0 0
55158 1 1 0 0 0
57159 1 1 0 0 0
58160 1 0 0 0 0
58161 1 0 0 0 0
58162 1 0 0 0 0
59163 1 6 0 0 0
62164 1 0 0 0 0
62165 1 0 0 0 0
63166 1 1 0 0 0
64167 1 0 0 0 0
65168 1 6 0 0 0
67169 1 6 0 0 0
68170 1 0 0 0 0
68171 1 0 0 0 0
69172 1 6 0 0 0
71173 1 6 0 0 0
72174 1 0 0 0 0
72175 1 0 0 0 0
74176 1 0 0 0 0
74177 1 0 0 0 0
74178 1 0 0 0 0
78179 1 6 0 0 0
80180 1 0 0 0 0
80181 1 0 0 0 0
80182 1 0 0 0 0
81183 1 1 0 0 0
82184 1 0 0 0 0
82185 1 0 0 0 0
82186 1 0 0 0 0
84187 1 1 0 0 0
90188 1 0 0 0 0
90189 1 0 0 0 0
90190 1 0 0 0 0
94191 1 0 0 0 0
99192 1 0 0 0 0
99193 1 0 0 0 0
99194 1 0 0 0 0
100195 1 6 0 0 0
101196 1 0 0 0 0
101197 1 0 0 0 0
101198 1 0 0 0 0
103199 1 1 0 0 0
104200 1 0 0 0 0
104201 1 0 0 0 0
104202 1 0 0 0 0
108203 1 0 0 0 0
108204 1 0 0 0 0
108205 1 0 0 0 0
109206 1 1 0 0 0
110207 1 0 0 0 0
111208 1 6 0 0 0
112209 1 0 0 0 0
M CHG 2 75 1 77 -1
M END
3D MOL for NP0004399 (Sch 58775)
RDKit 3D
209220 0 0 0 0 0 0 0 0999 V2000
5.8424 1.4843 2.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9643 0.4462 3.6972 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3815 -0.7423 3.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9853 -1.2531 2.0436 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3764 -1.3996 2.2865 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0686 -1.3714 1.0762 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4110 -1.6639 1.1893 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2535 -0.7129 0.6881 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8900 -1.1993 -0.4853 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4443 -0.1562 -1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2031 0.7150 -0.2450 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4176 1.1228 -0.6812 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2082 1.2286 0.4577 C 0 0 2 0 0 0 0 0 0 0 0 0
14.4126 2.5577 0.8076 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6960 3.2644 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8757 2.8217 -1.1180 C 0 0 1 0 0 0 0 0 0 0 0 0
17.0338 3.5036 -0.7083 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8365 4.2687 -1.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4527 4.3110 -2.7496 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0237 4.9451 -1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4098 4.8512 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5691 4.0713 1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5440 5.4754 0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3572 6.2267 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5065 6.8542 0.3887 O 0 0 0 0 0 0 0 0 0 0 0 0
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19.8262 5.7044 -1.9269 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5526 5.8771 -3.2509 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1298 1.3192 -1.0981 C 0 0 2 0 0 0 0 0 0 0 0 0
15.4947 0.7836 -2.2423 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2128 0.2648 -3.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4543 0.2685 -3.2520 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6055 0.6772 0.1762 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4262 1.0963 1.2172 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5594 0.5812 1.4916 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5716 -0.1738 0.9264 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2885 -0.3186 1.7133 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9935 0.8638 2.3654 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4592 -2.4030 0.1202 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4803 -3.1581 -0.4231 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5793 -3.0512 -1.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5742 -3.3505 0.9055 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3758 -4.0313 1.8096 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4535 -2.5733 1.6128 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3383 -2.5165 0.7710 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3071 -3.3637 1.1527 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2393 -4.3930 0.1615 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5340 -5.4643 0.6402 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8379 -6.1100 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4734 -5.1124 1.6198 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4496 -6.0731 1.4852 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1717 -6.6593 2.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8805 -3.7150 1.4007 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.9247 0.6486 -1.0372 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1179 0.1367 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1777 1.2624 -0.2201 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.2873 0.8087 0.3700 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3269 0.4886 -0.5062 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.8138 -0.9019 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2858 -0.9804 -0.6854 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.1113 -0.5607 0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6081 -2.3733 -0.9096 N 0 0 0 0 0 4 0 0 0 0 0 0
-14.7169 -3.2786 -0.8842 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.8755 -2.8391 -1.1601 O 0 0 0 0 0 1 0 0 0 0 0 0
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-17.0638 0.0052 -1.9989 O 0 0 0 0 0 0 0 0 0 0 0 0
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-15.0231 1.2527 -1.7583 C 0 0 2 0 0 0 0 0 0 0 0 0
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-11.4509 3.5054 0.7054 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6659 4.0505 1.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9713 3.5066 2.8854 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5261 5.1223 2.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0274 6.4201 2.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6321 6.6497 1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7811 7.4955 2.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0385 9.0804 2.6311 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-14.0551 7.3541 3.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7912 8.4491 3.6212 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.5579 6.0669 3.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.1771 5.8744 3.8776 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-13.7994 4.9678 2.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4466 3.7529 2.9412 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.2659 3.3635 1.8493 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2975 2.8797 -0.2947 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3812 3.6064 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6021 1.9327 -0.9217 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5656 -2.4761 -1.3697 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1413 -3.3788 -2.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4533 -3.0351 -0.8649 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4017 -2.0411 -0.3689 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5125 -2.9441 0.0978 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0968 -3.7779 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1171 -2.4491 0.4073 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5657 -1.8652 -0.7025 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9542 -2.7369 1.1619 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8574 -1.6922 2.0841 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2955 1.3309 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7739 1.7954 2.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3484 2.3995 3.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2894 -0.5396 3.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4935 -1.4535 4.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8349 -0.4695 1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9542 -0.3754 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7192 0.1713 0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5867 0.3988 -1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1400 -0.5582 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5581 1.5521 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7989 3.1737 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7532 4.3614 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7754 3.0692 -2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0383 4.1858 2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5513 4.4978 1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5894 2.9982 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
20.8347 5.3834 1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
23.4228 6.3682 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
21.6034 6.9145 -2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8574 5.5682 -3.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2146 1.1997 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7001 -0.1438 -4.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5452 -0.3943 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2331 0.5221 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9025 -1.1652 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4038 -1.1514 2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3432 0.8845 3.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9410 -1.8761 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.4461 -3.6398 -2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1788 -4.0924 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3178 -3.7726 1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1934 -3.2028 2.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6140 -3.8804 2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1532 -6.2804 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5709 -6.3150 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0943 -5.3917 -0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2992 -7.0367 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7769 -5.1357 2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9976 -7.1779 3.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1622 -5.8277 3.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3065 -3.5324 2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2923 -3.6489 1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4126 -5.8293 -0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.9040 -0.1350 0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.3385 2.2123 -2.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6925 1.9247 -3.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.1544 2.1592 1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8795 6.4272 2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5010 6.1112 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5469 7.7345 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3813 9.3640 3.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8375 -2.2403 0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9295 -1.4667 2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
13 12 1 6
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 2 0
21 22 1 0
21 23 1 0
23 24 2 0
24 25 1 0
24 26 1 0
26 27 2 0
27 28 1 0
16 29 1 0
29 30 1 0
30 31 1 0
31 32 2 0
29 33 1 0
33 34 1 0
13 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
6 39 1 0
39 40 1 0
40 41 1 0
39 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 1 0
50 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
61 60 1 6
61 62 1 0
62 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
73 75 1 6
75 76 2 0
75 77 1 0
73 78 1 0
78 79 1 0
79 80 1 0
78 81 1 0
81 82 1 0
81 83 1 0
69 84 1 0
84 85 1 0
85 86 1 0
86 87 2 0
86 88 1 0
88 89 2 0
89 90 1 0
89 91 1 0
91 92 1 0
91 93 2 0
93 94 1 0
93 95 1 0
95 96 1 0
95 97 2 0
97 98 1 0
98 99 1 0
84100 1 0
100101 1 0
100102 1 0
65103 1 0
103104 1 0
103105 1 0
61106 1 0
106107 1 0
107108 1 1
107109 1 0
109110 1 0
53111 1 0
111112 1 0
44 4 1 0
111 46 1 0
37 8 1 0
109 55 1 0
36 11 1 0
107 59 1 0
33 13 1 0
105 61 1 0
27 20 1 0
102 67 1 0
83 71 1 0
97 88 1 0
1113 1 0
1114 1 0
1115 1 0
3116 1 0
3117 1 0
4118 1 6
6119 1 6
8120 1 6
10121 1 0
10122 1 0
11123 1 1
15124 1 0
15125 1 0
16126 1 6
22127 1 0
22128 1 0
22129 1 0
23130 1 0
25131 1 0
26132 1 0
28133 1 0
29134 1 6
31135 1 0
33136 1 6
34137 1 0
36138 1 6
37139 1 1
38140 1 0
39141 1 6
41142 1 0
41143 1 0
41144 1 0
42145 1 6
43146 1 0
44147 1 1
46148 1 1
48149 1 1
49150 1 0
49151 1 0
49152 1 0
50153 1 1
52154 1 0
52155 1 0
52156 1 0
53157 1 1
55158 1 1
57159 1 1
58160 1 0
58161 1 0
58162 1 0
59163 1 6
62164 1 0
62165 1 0
63166 1 1
64167 1 0
65168 1 6
67169 1 6
68170 1 0
68171 1 0
69172 1 6
71173 1 6
72174 1 0
72175 1 0
74176 1 0
74177 1 0
74178 1 0
78179 1 6
80180 1 0
80181 1 0
80182 1 0
81183 1 1
82184 1 0
82185 1 0
82186 1 0
84187 1 1
90188 1 0
90189 1 0
90190 1 0
94191 1 0
99192 1 0
99193 1 0
99194 1 0
100195 1 6
101196 1 0
101197 1 0
101198 1 0
103199 1 1
104200 1 0
104201 1 0
104202 1 0
108203 1 0
108204 1 0
108205 1 0
109206 1 1
110207 1 0
111208 1 6
112209 1 0
M CHG 2 75 1 77 -1
M END
3D SDF for NP0004399 (Sch 58775)
Mrv1652307012117523D
209220 0 0 0 0 999 V2000
5.8424 1.4843 2.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9643 0.4462 3.6972 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
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NP0004399
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NP-MRD
> <SMILES>
[H]OC1=C([H])C(=C(C(=O)O[C@]2([H])C([H])([H])O[C@@]3(O[C@@]4([H])C([H])([H])O[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])OC([H])([H])[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])[H])[C@@]8([H])O[C@]9(O[C@]8(C([H])([H])[H])[C@]7([H])O[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C8=C(C(Cl)=C(O[H])C(Cl)=C8OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]([N+]([O-])=O)(C([H])([H])[H])C8([H])[H])C7([H])[H])[C@]([H])(O[H])C9([H])[H])[C@@]6([H])O[H])[C@]([H])(O[H])[C@]5([H])OC([H])([H])[H])[C@]([H])(O[H])[C@]4([H])O3)[C@]([H])(O[H])[C@@]2([H])OC([H])=O)C(O[H])=C1[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C70H97Cl2NO39/c1-24-15-31(75)16-32(76)40(24)61(84)101-36-22-95-70(57(82)53(36)94-23-74)109-37-21-93-63(46(80)52(37)110-70)107-65-56(91-13)45(79)51(35(102-65)20-88-10)105-64-47(81)55(50(89-11)27(4)98-64)106-66-58(83)68(9)60(30(7)99-66)111-69(112-68)18-33(77)48(28(5)108-69)103-38-17-34(100-39-19-67(8,73(86)87)59(92-14)29(6)97-39)49(26(3)96-38)104-62(85)41-25(2)42(71)44(78)43(72)54(41)90-12/h15-16,23,26-30,33-39,45-53,55-60,63-66,75-83H,17-22H2,1-14H3/t26-,27-,28-,29+,30-,33-,34-,35-,36-,37+,38+,39+,45+,46-,47-,48-,49-,50+,51-,52-,53+,55-,56+,57-,58-,59+,60-,63+,64+,65+,66+,67+,68-,69-,70-/m1/s1
> <INCHI_KEY>
NJTDGKBSSNFZHZ-NBZATOKKSA-N
> <FORMULA>
C70H97Cl2NO39
> <MOLECULAR_WEIGHT>
1647.41
> <EXACT_MASS>
1645.5014777
> <JCHEM_ACCEPTOR_COUNT>
36
> <JCHEM_ATOM_COUNT>
209
> <JCHEM_AVERAGE_POLARIZABILITY>
165.99505828247015
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2S,3R,4S,6S)-6-{[(2R,3R,4R,6S)-6-[(2R,3aR,4R,4'R,5'S,6S,6'R,7S,7aR)-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5S,6S)-6-[(2R,3'R,3aS,4'R,5'R,6S,7R,7aS)-5'-(2,4-dihydroxy-6-methylbenzoyloxy)-4'-(formyloxy)-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',7-dioloxy]-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy}-4,6',7a-trimethyl-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-4',7-dioloxy]-3-(3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoyloxy)-2-methyloxan-4-yl]oxy}-3-methoxy-2,4-dimethyloxan-4-yl]nitro}-lambda1-oxidanyl
> <ALOGPS_LOGP>
2.93
> <JCHEM_LOGP>
4.080542845666669
> <ALOGPS_LOGS>
-3.56
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.695383419811128
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.820488299982997
> <JCHEM_PKA_STRONGEST_BASIC>
-3.689477453219844
> <JCHEM_POLAR_SURFACE_AREA>
507.1700000000002
> <JCHEM_REFRACTIVITY>
364.32649999999984
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.51e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4S,6S)-6-{[(2R,3R,4R,6S)-6-[(2R,3aR,4R,4'R,5'S,6S,6'R,7S,7aR)-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5S,6S)-6-[(2R,3'R,3aS,4'R,5'R,6S,7R,7aS)-5'-(2,4-dihydroxy-6-methylbenzoyloxy)-4'-(formyloxy)-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',7-dioloxy]-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy}-4,6',7a-trimethyl-tetrahydrospiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-4',7-dioloxy]-3-(3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoyloxy)-2-methyloxan-4-yl]oxy}-3-methoxy-2,4-dimethyloxan-4-ylnitro]-lambda1-oxidanyl
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004399 (Sch 58775)
RDKit 3D
209220 0 0 0 0 0 0 0 0999 V2000
5.8424 1.4843 2.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9643 0.4462 3.6972 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3815 -0.7423 3.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9853 -1.2531 2.0436 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3764 -1.3996 2.2865 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0686 -1.3714 1.0762 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4110 -1.6639 1.1893 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2535 -0.7129 0.6881 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8900 -1.1993 -0.4853 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4443 -0.1562 -1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2031 0.7150 -0.2450 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4176 1.1228 -0.6812 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2082 1.2286 0.4577 C 0 0 2 0 0 0 0 0 0 0 0 0
14.4126 2.5577 0.8076 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6960 3.2644 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8757 2.8217 -1.1180 C 0 0 1 0 0 0 0 0 0 0 0 0
17.0338 3.5036 -0.7083 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8365 4.2687 -1.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
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20.5440 5.4754 0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3572 6.2267 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5065 6.8542 0.3887 O 0 0 0 0 0 0 0 0 0 0 0 0
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16.4262 1.0963 1.2172 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.5742 -3.3505 0.9055 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3758 -4.0313 1.8096 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4535 -2.5733 1.6128 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3383 -2.5165 0.7710 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3071 -3.3637 1.1527 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2393 -4.3930 0.1615 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5340 -5.4643 0.6402 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8379 -6.1100 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4734 -5.1124 1.6198 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4496 -6.0731 1.4852 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1717 -6.6593 2.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8805 -3.7150 1.4007 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.9247 0.6486 -1.0372 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1179 0.1367 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1777 1.2624 -0.2201 C 0 0 1 0 0 0 0 0 0 0 0 0
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-15.0231 1.2527 -1.7583 C 0 0 2 0 0 0 0 0 0 0 0 0
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-11.4509 3.5054 0.7054 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6659 4.0505 1.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9713 3.5066 2.8854 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5261 5.1223 2.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0274 6.4201 2.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6321 6.6497 1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7811 7.4955 2.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0385 9.0804 2.6311 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-14.0551 7.3541 3.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7912 8.4491 3.6212 O 0 0 0 0 0 0 0 0 0 0 0 0
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-14.4466 3.7529 2.9412 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.2659 3.3635 1.8493 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2975 2.8797 -0.2947 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3812 3.6064 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6021 1.9327 -0.9217 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5656 -2.4761 -1.3697 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1413 -3.3788 -2.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5125 -2.9441 0.0978 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0968 -3.7779 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9542 -2.7369 1.1619 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8574 -1.6922 2.0841 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2955 1.3309 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7739 1.7954 2.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3484 2.3995 3.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2894 -0.5396 3.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4935 -1.4535 4.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8349 -0.4695 1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9542 -0.3754 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7192 0.1713 0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5867 0.3988 -1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1400 -0.5582 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5581 1.5521 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7989 3.1737 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7532 4.3614 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7754 3.0692 -2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0383 4.1858 2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5513 4.4978 1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5894 2.9982 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
20.8347 5.3834 1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
23.4228 6.3682 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
21.6034 6.9145 -2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8574 5.5682 -3.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2146 1.1997 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7001 -0.1438 -4.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5452 -0.3943 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2331 0.5221 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9025 -1.1652 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4038 -1.1514 2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3432 0.8845 3.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9410 -1.8761 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6201 -3.3917 -2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7418 -2.0126 -2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4461 -3.6398 -2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1788 -4.0924 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3178 -3.7726 1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1934 -3.2028 2.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6140 -3.8804 2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1532 -6.2804 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7769 -5.1357 2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3065 -3.5324 2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8375 -2.2403 0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9295 -1.4667 2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0
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18 19 2 0
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26 27 2 0
27 28 1 0
16 29 1 0
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81 83 1 0
69 84 1 0
84 85 1 0
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86 88 1 0
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93 94 1 0
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97 98 1 0
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84100 1 0
100101 1 0
100102 1 0
65103 1 0
103104 1 0
103105 1 0
61106 1 0
106107 1 0
107108 1 1
107109 1 0
109110 1 0
53111 1 0
111112 1 0
44 4 1 0
111 46 1 0
37 8 1 0
109 55 1 0
36 11 1 0
107 59 1 0
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105 61 1 0
27 20 1 0
102 67 1 0
83 71 1 0
97 88 1 0
1113 1 0
1114 1 0
1115 1 0
3116 1 0
3117 1 0
4118 1 6
6119 1 6
8120 1 6
10121 1 0
10122 1 0
11123 1 1
15124 1 0
15125 1 0
16126 1 6
22127 1 0
22128 1 0
22129 1 0
23130 1 0
25131 1 0
26132 1 0
28133 1 0
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31135 1 0
33136 1 6
34137 1 0
36138 1 6
37139 1 1
38140 1 0
39141 1 6
41142 1 0
41143 1 0
41144 1 0
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43146 1 0
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49150 1 0
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50153 1 1
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55158 1 1
57159 1 1
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62164 1 0
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63166 1 1
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67169 1 6
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71173 1 6
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80180 1 0
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84187 1 1
90188 1 0
90189 1 0
90190 1 0
94191 1 0
99192 1 0
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100195 1 6
101196 1 0
101197 1 0
101198 1 0
103199 1 1
104200 1 0
104201 1 0
104202 1 0
108203 1 0
108204 1 0
108205 1 0
109206 1 1
110207 1 0
111208 1 6
112209 1 0
M CHG 2 75 1 77 -1
M END
PDB for NP0004399 (Sch 58775)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 5.842 1.484 2.803 0.00 0.00 C+0 HETATM 2 O UNK 0 5.964 0.446 3.697 0.00 0.00 O+0 HETATM 3 C UNK 0 5.381 -0.742 3.323 0.00 0.00 C+0 HETATM 4 C UNK 0 5.985 -1.253 2.044 0.00 0.00 C+0 HETATM 5 O UNK 0 7.376 -1.400 2.287 0.00 0.00 O+0 HETATM 6 C UNK 0 8.069 -1.371 1.076 0.00 0.00 C+0 HETATM 7 O UNK 0 9.411 -1.664 1.189 0.00 0.00 O+0 HETATM 8 C UNK 0 10.254 -0.713 0.688 0.00 0.00 C+0 HETATM 9 O UNK 0 10.890 -1.199 -0.485 0.00 0.00 O+0 HETATM 10 C UNK 0 11.444 -0.156 -1.214 0.00 0.00 C+0 HETATM 11 C UNK 0 12.203 0.715 -0.245 0.00 0.00 C+0 HETATM 12 O UNK 0 13.418 1.123 -0.681 0.00 0.00 O+0 HETATM 13 C UNK 0 14.208 1.229 0.458 0.00 0.00 C+0 HETATM 14 O UNK 0 14.413 2.558 0.808 0.00 0.00 O+0 HETATM 15 C UNK 0 14.696 3.264 -0.339 0.00 0.00 C+0 HETATM 16 C UNK 0 15.876 2.822 -1.118 0.00 0.00 C+0 HETATM 17 O UNK 0 17.034 3.504 -0.708 0.00 0.00 O+0 HETATM 18 C UNK 0 17.837 4.269 -1.566 0.00 0.00 C+0 HETATM 19 O UNK 0 17.453 4.311 -2.750 0.00 0.00 O+0 HETATM 20 C UNK 0 19.024 4.945 -1.073 0.00 0.00 C+0 HETATM 21 C UNK 0 19.410 4.851 0.238 0.00 0.00 C+0 HETATM 22 C UNK 0 18.569 4.071 1.189 0.00 0.00 C+0 HETATM 23 C UNK 0 20.544 5.475 0.709 0.00 0.00 C+0 HETATM 24 C UNK 0 21.357 6.227 -0.096 0.00 0.00 C+0 HETATM 25 O UNK 0 22.506 6.854 0.389 0.00 0.00 O+0 HETATM 26 C UNK 0 20.980 6.331 -1.418 0.00 0.00 C+0 HETATM 27 C UNK 0 19.826 5.704 -1.927 0.00 0.00 C+0 HETATM 28 O UNK 0 19.553 5.877 -3.251 0.00 0.00 O+0 HETATM 29 C UNK 0 16.130 1.319 -1.098 0.00 0.00 C+0 HETATM 30 O UNK 0 15.495 0.784 -2.242 0.00 0.00 O+0 HETATM 31 C UNK 0 16.213 0.265 -3.304 0.00 0.00 C+0 HETATM 32 O UNK 0 17.454 0.269 -3.252 0.00 0.00 O+0 HETATM 33 C UNK 0 15.605 0.677 0.176 0.00 0.00 C+0 HETATM 34 O UNK 0 16.426 1.096 1.217 0.00 0.00 O+0 HETATM 35 O UNK 0 13.559 0.581 1.492 0.00 0.00 O+0 HETATM 36 C UNK 0 12.572 -0.174 0.926 0.00 0.00 C+0 HETATM 37 C UNK 0 11.289 -0.319 1.713 0.00 0.00 C+0 HETATM 38 O UNK 0 10.993 0.864 2.365 0.00 0.00 O+0 HETATM 39 C UNK 0 7.459 -2.403 0.120 0.00 0.00 C+0 HETATM 40 O UNK 0 8.480 -3.158 -0.423 0.00 0.00 O+0 HETATM 41 C UNK 0 8.579 -3.051 -1.807 0.00 0.00 C+0 HETATM 42 C UNK 0 6.574 -3.350 0.906 0.00 0.00 C+0 HETATM 43 O UNK 0 7.376 -4.031 1.810 0.00 0.00 O+0 HETATM 44 C UNK 0 5.454 -2.573 1.613 0.00 0.00 C+0 HETATM 45 O UNK 0 4.338 -2.517 0.771 0.00 0.00 O+0 HETATM 46 C UNK 0 3.307 -3.364 1.153 0.00 0.00 C+0 HETATM 47 O UNK 0 3.239 -4.393 0.162 0.00 0.00 O+0 HETATM 48 C UNK 0 2.534 -5.464 0.640 0.00 0.00 C+0 HETATM 49 C UNK 0 1.838 -6.110 -0.571 0.00 0.00 C+0 HETATM 50 C UNK 0 1.473 -5.112 1.620 0.00 0.00 C+0 HETATM 51 O UNK 0 0.450 -6.073 1.485 0.00 0.00 O+0 HETATM 52 C UNK 0 0.172 -6.659 2.709 0.00 0.00 C+0 HETATM 53 C UNK 0 0.881 -3.715 1.401 0.00 0.00 C+0 HETATM 54 O UNK 0 -0.048 -3.751 0.364 0.00 0.00 O+0 HETATM 55 C UNK 0 -1.353 -3.700 0.782 0.00 0.00 C+0 HETATM 56 O UNK 0 -2.053 -4.874 0.549 0.00 0.00 O+0 HETATM 57 C UNK 0 -2.600 -5.039 -0.688 0.00 0.00 C+0 HETATM 58 C UNK 0 -1.665 -5.634 -1.724 0.00 0.00 C+0 HETATM 59 C UNK 0 -3.281 -3.813 -1.153 0.00 0.00 C+0 HETATM 60 O UNK 0 -4.558 -3.912 -1.613 0.00 0.00 O+0 HETATM 61 C UNK 0 -5.216 -2.697 -1.286 0.00 0.00 C+0 HETATM 62 C UNK 0 -5.303 -1.916 -2.579 0.00 0.00 C+0 HETATM 63 C UNK 0 -6.170 -0.687 -2.423 0.00 0.00 C+0 HETATM 64 O UNK 0 -6.287 -0.075 -3.656 0.00 0.00 O+0 HETATM 65 C UNK 0 -7.506 -1.043 -1.807 0.00 0.00 C+0 HETATM 66 O UNK 0 -7.851 -0.197 -0.763 0.00 0.00 O+0 HETATM 67 C UNK 0 -8.925 0.649 -1.037 0.00 0.00 C+0 HETATM 68 C UNK 0 -10.118 0.137 -0.252 0.00 0.00 C+0 HETATM 69 C UNK 0 -11.178 1.262 -0.220 0.00 0.00 C+0 HETATM 70 O UNK 0 -12.287 0.809 0.370 0.00 0.00 O+0 HETATM 71 C UNK 0 -13.327 0.489 -0.506 0.00 0.00 C+0 HETATM 72 C UNK 0 -13.814 -0.902 -0.406 0.00 0.00 C+0 HETATM 73 C UNK 0 -15.286 -0.980 -0.685 0.00 0.00 C+0 HETATM 74 C UNK 0 -16.111 -0.561 0.527 0.00 0.00 C+0 HETATM 75 N UNK 0 -15.608 -2.373 -0.910 0.00 0.00 N+1 HETATM 76 O UNK 0 -14.717 -3.279 -0.884 0.00 0.00 O+0 HETATM 77 O UNK 0 -16.875 -2.839 -1.160 0.00 0.00 O-1 HETATM 78 C UNK 0 -15.707 -0.113 -1.842 0.00 0.00 C+0 HETATM 79 O UNK 0 -17.064 0.005 -1.999 0.00 0.00 O+0 HETATM 80 C UNK 0 -17.588 -0.418 -3.187 0.00 0.00 C+0 HETATM 81 C UNK 0 -15.023 1.253 -1.758 0.00 0.00 C+0 HETATM 82 C UNK 0 -14.099 1.459 -2.936 0.00 0.00 C+0 HETATM 83 O UNK 0 -14.371 1.387 -0.526 0.00 0.00 O+0 HETATM 84 C UNK 0 -10.569 2.451 0.428 0.00 0.00 C+0 HETATM 85 O UNK 0 -11.451 3.505 0.705 0.00 0.00 O+0 HETATM 86 C UNK 0 -11.666 4.051 1.935 0.00 0.00 C+0 HETATM 87 O UNK 0 -10.971 3.507 2.885 0.00 0.00 O+0 HETATM 88 C UNK 0 -12.526 5.122 2.343 0.00 0.00 C+0 HETATM 89 C UNK 0 -12.027 6.420 2.298 0.00 0.00 C+0 HETATM 90 C UNK 0 -10.632 6.650 1.767 0.00 0.00 C+0 HETATM 91 C UNK 0 -12.781 7.495 2.721 0.00 0.00 C+0 HETATM 92 Cl UNK 0 -12.039 9.080 2.631 0.00 0.00 Cl+0 HETATM 93 C UNK 0 -14.055 7.354 3.205 0.00 0.00 C+0 HETATM 94 O UNK 0 -14.791 8.449 3.621 0.00 0.00 O+0 HETATM 95 C UNK 0 -14.558 6.067 3.253 0.00 0.00 C+0 HETATM 96 Cl UNK 0 -16.177 5.874 3.878 0.00 0.00 Cl+0 HETATM 97 C UNK 0 -13.799 4.968 2.827 0.00 0.00 C+0 HETATM 98 O UNK 0 -14.447 3.753 2.941 0.00 0.00 O+0 HETATM 99 C UNK 0 -15.266 3.364 1.849 0.00 0.00 C+0 HETATM 100 C UNK 0 -9.297 2.880 -0.295 0.00 0.00 C+0 HETATM 101 C UNK 0 -8.381 3.606 0.699 0.00 0.00 C+0 HETATM 102 O UNK 0 -8.602 1.933 -0.922 0.00 0.00 O+0 HETATM 103 C UNK 0 -7.566 -2.476 -1.370 0.00 0.00 C+0 HETATM 104 C UNK 0 -8.141 -3.379 -2.437 0.00 0.00 C+0 HETATM 105 O UNK 0 -6.453 -3.035 -0.865 0.00 0.00 O+0 HETATM 106 O UNK 0 -4.402 -2.041 -0.369 0.00 0.00 O+0 HETATM 107 C UNK 0 -3.513 -2.944 0.098 0.00 0.00 C+0 HETATM 108 C UNK 0 -4.097 -3.778 1.209 0.00 0.00 C+0 HETATM 109 C UNK 0 -2.117 -2.449 0.407 0.00 0.00 C+0 HETATM 110 O UNK 0 -1.566 -1.865 -0.703 0.00 0.00 O+0 HETATM 111 C UNK 0 1.954 -2.737 1.162 0.00 0.00 C+0 HETATM 112 O UNK 0 1.857 -1.692 2.084 0.00 0.00 O+0 HETATM 113 H UNK 0 6.295 1.331 1.821 0.00 0.00 H+0 HETATM 114 H UNK 0 4.774 1.795 2.650 0.00 0.00 H+0 HETATM 115 H UNK 0 6.348 2.400 3.216 0.00 0.00 H+0 HETATM 116 H UNK 0 4.289 -0.540 3.222 0.00 0.00 H+0 HETATM 117 H UNK 0 5.494 -1.454 4.166 0.00 0.00 H+0 HETATM 118 H UNK 0 5.835 -0.470 1.263 0.00 0.00 H+0 HETATM 119 H UNK 0 7.954 -0.375 0.628 0.00 0.00 H+0 HETATM 120 H UNK 0 9.719 0.171 0.345 0.00 0.00 H+0 HETATM 121 H UNK 0 10.587 0.399 -1.681 0.00 0.00 H+0 HETATM 122 H UNK 0 12.140 -0.558 -1.955 0.00 0.00 H+0 HETATM 123 H UNK 0 11.558 1.552 0.115 0.00 0.00 H+0 HETATM 124 H UNK 0 13.799 3.174 -1.021 0.00 0.00 H+0 HETATM 125 H UNK 0 14.753 4.361 -0.096 0.00 0.00 H+0 HETATM 126 H UNK 0 15.775 3.069 -2.221 0.00 0.00 H+0 HETATM 127 H UNK 0 19.038 4.186 2.217 0.00 0.00 H+0 HETATM 128 H UNK 0 17.551 4.498 1.284 0.00 0.00 H+0 HETATM 129 H UNK 0 18.589 2.998 0.941 0.00 0.00 H+0 HETATM 130 H UNK 0 20.835 5.383 1.767 0.00 0.00 H+0 HETATM 131 H UNK 0 23.423 6.368 0.382 0.00 0.00 H+0 HETATM 132 H UNK 0 21.603 6.915 -2.075 0.00 0.00 H+0 HETATM 133 H UNK 0 18.857 5.568 -3.827 0.00 0.00 H+0 HETATM 134 H UNK 0 17.215 1.200 -1.221 0.00 0.00 H+0 HETATM 135 H UNK 0 15.700 -0.144 -4.180 0.00 0.00 H+0 HETATM 136 H UNK 0 15.545 -0.394 0.029 0.00 0.00 H+0 HETATM 137 H UNK 0 17.233 0.522 1.323 0.00 0.00 H+0 HETATM 138 H UNK 0 12.902 -1.165 0.544 0.00 0.00 H+0 HETATM 139 H UNK 0 11.404 -1.151 2.439 0.00 0.00 H+0 HETATM 140 H UNK 0 11.343 0.885 3.300 0.00 0.00 H+0 HETATM 141 H UNK 0 6.941 -1.876 -0.668 0.00 0.00 H+0 HETATM 142 H UNK 0 7.620 -3.392 -2.273 0.00 0.00 H+0 HETATM 143 H UNK 0 8.742 -2.013 -2.148 0.00 0.00 H+0 HETATM 144 H UNK 0 9.446 -3.640 -2.177 0.00 0.00 H+0 HETATM 145 H UNK 0 6.179 -4.092 0.188 0.00 0.00 H+0 HETATM 146 H UNK 0 8.318 -3.773 1.755 0.00 0.00 H+0 HETATM 147 H UNK 0 5.193 -3.203 2.474 0.00 0.00 H+0 HETATM 148 H UNK 0 3.614 -3.880 2.059 0.00 0.00 H+0 HETATM 149 H UNK 0 3.153 -6.280 1.061 0.00 0.00 H+0 HETATM 150 H UNK 0 2.571 -6.315 -1.379 0.00 0.00 H+0 HETATM 151 H UNK 0 1.094 -5.392 -0.974 0.00 0.00 H+0 HETATM 152 H UNK 0 1.299 -7.037 -0.297 0.00 0.00 H+0 HETATM 153 H UNK 0 1.777 -5.136 2.683 0.00 0.00 H+0 HETATM 154 H UNK 0 0.998 -7.178 3.192 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.162 -5.828 3.394 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.734 -7.293 2.573 0.00 0.00 H+0 HETATM 157 H UNK 0 0.307 -3.532 2.342 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.292 -3.649 1.923 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.413 -5.829 -0.567 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.999 -4.862 -2.137 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.250 -6.129 -2.527 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.095 -6.457 -1.220 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.699 -3.219 -1.885 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.712 -2.602 -3.344 0.00 0.00 H+0 HETATM 165 H UNK 0 -4.274 -1.661 -2.887 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.661 0.006 -1.733 0.00 0.00 H+0 HETATM 167 H UNK 0 -6.077 -0.687 -4.401 0.00 0.00 H+0 HETATM 168 H UNK 0 -8.236 -0.895 -2.627 0.00 0.00 H+0 HETATM 169 H UNK 0 -9.146 0.425 -2.142 0.00 0.00 H+0 HETATM 170 H UNK 0 -10.563 -0.691 -0.798 0.00 0.00 H+0 HETATM 171 H UNK 0 -9.904 -0.135 0.769 0.00 0.00 H+0 HETATM 172 H UNK 0 -11.291 1.462 -1.331 0.00 0.00 H+0 HETATM 173 H UNK 0 -12.843 0.625 -1.527 0.00 0.00 H+0 HETATM 174 H UNK 0 -13.552 -1.399 0.562 0.00 0.00 H+0 HETATM 175 H UNK 0 -13.302 -1.528 -1.181 0.00 0.00 H+0 HETATM 176 H UNK 0 -15.679 -0.907 1.467 0.00 0.00 H+0 HETATM 177 H UNK 0 -17.146 -1.001 0.457 0.00 0.00 H+0 HETATM 178 H UNK 0 -16.255 0.518 0.538 0.00 0.00 H+0 HETATM 179 H UNK 0 -15.309 -0.583 -2.767 0.00 0.00 H+0 HETATM 180 H UNK 0 -18.703 -0.242 -3.113 0.00 0.00 H+0 HETATM 181 H UNK 0 -17.273 0.187 -4.066 0.00 0.00 H+0 HETATM 182 H UNK 0 -17.492 -1.492 -3.416 0.00 0.00 H+0 HETATM 183 H UNK 0 -15.806 2.032 -1.802 0.00 0.00 H+0 HETATM 184 H UNK 0 -13.338 2.212 -2.673 0.00 0.00 H+0 HETATM 185 H UNK 0 -14.693 1.925 -3.773 0.00 0.00 H+0 HETATM 186 H UNK 0 -13.707 0.517 -3.352 0.00 0.00 H+0 HETATM 187 H UNK 0 -10.154 2.159 1.459 0.00 0.00 H+0 HETATM 188 H UNK 0 -9.880 6.427 2.528 0.00 0.00 H+0 HETATM 189 H UNK 0 -10.501 6.111 0.806 0.00 0.00 H+0 HETATM 190 H UNK 0 -10.547 7.734 1.514 0.00 0.00 H+0 HETATM 191 H UNK 0 -14.381 9.364 3.569 0.00 0.00 H+0 HETATM 192 H UNK 0 -16.289 3.840 1.948 0.00 0.00 H+0 HETATM 193 H UNK 0 -14.892 3.738 0.875 0.00 0.00 H+0 HETATM 194 H UNK 0 -15.333 2.276 1.850 0.00 0.00 H+0 HETATM 195 H UNK 0 -9.566 3.682 -1.045 0.00 0.00 H+0 HETATM 196 H UNK 0 -7.313 3.433 0.451 0.00 0.00 H+0 HETATM 197 H UNK 0 -8.545 3.111 1.680 0.00 0.00 H+0 HETATM 198 H UNK 0 -8.627 4.663 0.769 0.00 0.00 H+0 HETATM 199 H UNK 0 -8.344 -2.487 -0.534 0.00 0.00 H+0 HETATM 200 H UNK 0 -9.195 -3.668 -2.219 0.00 0.00 H+0 HETATM 201 H UNK 0 -8.201 -2.761 -3.372 0.00 0.00 H+0 HETATM 202 H UNK 0 -7.496 -4.240 -2.674 0.00 0.00 H+0 HETATM 203 H UNK 0 -3.482 -3.866 2.101 0.00 0.00 H+0 HETATM 204 H UNK 0 -4.443 -4.753 0.801 0.00 0.00 H+0 HETATM 205 H UNK 0 -5.056 -3.265 1.525 0.00 0.00 H+0 HETATM 206 H UNK 0 -2.140 -1.698 1.229 0.00 0.00 H+0 HETATM 207 H UNK 0 -0.935 -2.426 -1.204 0.00 0.00 H+0 HETATM 208 H UNK 0 1.837 -2.240 0.157 0.00 0.00 H+0 HETATM 209 H UNK 0 0.930 -1.467 2.304 0.00 0.00 H+0 CONECT 1 2 113 114 115 CONECT 2 1 3 CONECT 3 2 4 116 117 CONECT 4 3 5 44 118 CONECT 5 4 6 CONECT 6 5 7 39 119 CONECT 7 6 8 CONECT 8 7 9 37 120 CONECT 9 8 10 CONECT 10 9 11 121 122 CONECT 11 10 12 36 123 CONECT 12 11 13 CONECT 13 12 14 35 33 CONECT 14 13 15 CONECT 15 14 16 124 125 CONECT 16 15 17 29 126 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 27 CONECT 21 20 22 23 CONECT 22 21 127 128 129 CONECT 23 21 24 130 CONECT 24 23 25 26 CONECT 25 24 131 CONECT 26 24 27 132 CONECT 27 26 28 20 CONECT 28 27 133 CONECT 29 16 30 33 134 CONECT 30 29 31 CONECT 31 30 32 135 CONECT 32 31 CONECT 33 29 34 13 136 CONECT 34 33 137 CONECT 35 13 36 CONECT 36 35 37 11 138 CONECT 37 36 38 8 139 CONECT 38 37 140 CONECT 39 6 40 42 141 CONECT 40 39 41 CONECT 41 40 142 143 144 CONECT 42 39 43 44 145 CONECT 43 42 146 CONECT 44 42 45 4 147 CONECT 45 44 46 CONECT 46 45 47 111 148 CONECT 47 46 48 CONECT 48 47 49 50 149 CONECT 49 48 150 151 152 CONECT 50 48 51 53 153 CONECT 51 50 52 CONECT 52 51 154 155 156 CONECT 53 50 54 111 157 CONECT 54 53 55 CONECT 55 54 56 109 158 CONECT 56 55 57 CONECT 57 56 58 59 159 CONECT 58 57 160 161 162 CONECT 59 57 60 107 163 CONECT 60 59 61 CONECT 61 60 62 106 105 CONECT 62 61 63 164 165 CONECT 63 62 64 65 166 CONECT 64 63 167 CONECT 65 63 66 103 168 CONECT 66 65 67 CONECT 67 66 68 102 169 CONECT 68 67 69 170 171 CONECT 69 68 70 84 172 CONECT 70 69 71 CONECT 71 70 72 83 173 CONECT 72 71 73 174 175 CONECT 73 72 74 75 78 CONECT 74 73 176 177 178 CONECT 75 73 76 77 CONECT 76 75 CONECT 77 75 CONECT 78 73 79 81 179 CONECT 79 78 80 CONECT 80 79 180 181 182 CONECT 81 78 82 83 183 CONECT 82 81 184 185 186 CONECT 83 81 71 CONECT 84 69 85 100 187 CONECT 85 84 86 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 89 97 CONECT 89 88 90 91 CONECT 90 89 188 189 190 CONECT 91 89 92 93 CONECT 92 91 CONECT 93 91 94 95 CONECT 94 93 191 CONECT 95 93 96 97 CONECT 96 95 CONECT 97 95 98 88 CONECT 98 97 99 CONECT 99 98 192 193 194 CONECT 100 84 101 102 195 CONECT 101 100 196 197 198 CONECT 102 100 67 CONECT 103 65 104 105 199 CONECT 104 103 200 201 202 CONECT 105 103 61 CONECT 106 61 107 CONECT 107 106 108 109 59 CONECT 108 107 203 204 205 CONECT 109 107 110 55 206 CONECT 110 109 207 CONECT 111 53 112 46 208 CONECT 112 111 209 CONECT 113 1 CONECT 114 1 CONECT 115 1 CONECT 116 3 CONECT 117 3 CONECT 118 4 CONECT 119 6 CONECT 120 8 CONECT 121 10 CONECT 122 10 CONECT 123 11 CONECT 124 15 CONECT 125 15 CONECT 126 16 CONECT 127 22 CONECT 128 22 CONECT 129 22 CONECT 130 23 CONECT 131 25 CONECT 132 26 CONECT 133 28 CONECT 134 29 CONECT 135 31 CONECT 136 33 CONECT 137 34 CONECT 138 36 CONECT 139 37 CONECT 140 38 CONECT 141 39 CONECT 142 41 CONECT 143 41 CONECT 144 41 CONECT 145 42 CONECT 146 43 CONECT 147 44 CONECT 148 46 CONECT 149 48 CONECT 150 49 CONECT 151 49 CONECT 152 49 CONECT 153 50 CONECT 154 52 CONECT 155 52 CONECT 156 52 CONECT 157 53 CONECT 158 55 CONECT 159 57 CONECT 160 58 CONECT 161 58 CONECT 162 58 CONECT 163 59 CONECT 164 62 CONECT 165 62 CONECT 166 63 CONECT 167 64 CONECT 168 65 CONECT 169 67 CONECT 170 68 CONECT 171 68 CONECT 172 69 CONECT 173 71 CONECT 174 72 CONECT 175 72 CONECT 176 74 CONECT 177 74 CONECT 178 74 CONECT 179 78 CONECT 180 80 CONECT 181 80 CONECT 182 80 CONECT 183 81 CONECT 184 82 CONECT 185 82 CONECT 186 82 CONECT 187 84 CONECT 188 90 CONECT 189 90 CONECT 190 90 CONECT 191 94 CONECT 192 99 CONECT 193 99 CONECT 194 99 CONECT 195 100 CONECT 196 101 CONECT 197 101 CONECT 198 101 CONECT 199 103 CONECT 200 104 CONECT 201 104 CONECT 202 104 CONECT 203 108 CONECT 204 108 CONECT 205 108 CONECT 206 109 CONECT 207 110 CONECT 208 111 CONECT 209 112 MASTER 0 0 0 0 0 0 0 0 209 0 440 0 END SMILES for NP0004399 (Sch 58775)[H]OC1=C([H])C(=C(C(=O)O[C@]2([H])C([H])([H])O[C@@]3(O[C@@]4([H])C([H])([H])O[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])OC([H])([H])[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])[H])[C@@]8([H])O[C@]9(O[C@]8(C([H])([H])[H])[C@]7([H])O[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C8=C(C(Cl)=C(O[H])C(Cl)=C8OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]([N+]([O-])=O)(C([H])([H])[H])C8([H])[H])C7([H])[H])[C@]([H])(O[H])C9([H])[H])[C@@]6([H])O[H])[C@]([H])(O[H])[C@]5([H])OC([H])([H])[H])[C@]([H])(O[H])[C@]4([H])O3)[C@]([H])(O[H])[C@@]2([H])OC([H])=O)C(O[H])=C1[H])C([H])([H])[H] INCHI for NP0004399 (Sch 58775)InChI=1S/C70H97Cl2NO39/c1-24-15-31(75)16-32(76)40(24)61(84)101-36-22-95-70(57(82)53(36)94-23-74)109-37-21-93-63(46(80)52(37)110-70)107-65-56(91-13)45(79)51(35(102-65)20-88-10)105-64-47(81)55(50(89-11)27(4)98-64)106-66-58(83)68(9)60(30(7)99-66)111-69(112-68)18-33(77)48(28(5)108-69)103-38-17-34(100-39-19-67(8,73(86)87)59(92-14)29(6)97-39)49(26(3)96-38)104-62(85)41-25(2)42(71)44(78)43(72)54(41)90-12/h15-16,23,26-30,33-39,45-53,55-60,63-66,75-83H,17-22H2,1-14H3/t26-,27-,28-,29+,30-,33-,34-,35-,36-,37+,38+,39+,45+,46-,47-,48-,49-,50+,51-,52-,53+,55-,56+,57-,58-,59+,60-,63+,64+,65+,66+,67+,68-,69-,70-/m1/s1 3D Structure for NP0004399 (Sch 58775) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C70H97Cl2NO39 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1647.4100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1645.50148 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(2S,3R,4S,6S)-6-{[(2R,3R,4R,6S)-6-[(2R,3aR,4R,4'R,5'S,6S,6'R,7S,7aR)-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5S,6S)-6-[(2R,3'R,3aS,4'R,5'R,6S,7R,7aS)-5'-(2,4-dihydroxy-6-methylbenzoyloxy)-4'-(formyloxy)-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',7-dioloxy]-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy}-4,6',7a-trimethyl-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-4',7-dioloxy]-3-(3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoyloxy)-2-methyloxan-4-yl]oxy}-3-methoxy-2,4-dimethyloxan-4-yl]nitro}-lambda1-oxidanyl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2S,3R,4S,6S)-6-{[(2R,3R,4R,6S)-6-[(2R,3aR,4R,4'R,5'S,6S,6'R,7S,7aR)-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5S,6S)-6-[(2R,3'R,3aS,4'R,5'R,6S,7R,7aS)-5'-(2,4-dihydroxy-6-methylbenzoyloxy)-4'-(formyloxy)-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',7-dioloxy]-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy}-4,6',7a-trimethyl-tetrahydrospiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-4',7-dioloxy]-3-(3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoyloxy)-2-methyloxan-4-yl]oxy}-3-methoxy-2,4-dimethyloxan-4-ylnitro]-lambda1-oxidanyl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@]4(O[C@H]3[C@H]2O)OC[C@@H](OC(=O)C2=C(O)C=C(O)C=C2C)[C@H](OC=O)[C@H]4O)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@H]3O[C@]4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O[C@H]6C[C@@](C)([C@@H](OC)[C@H](C)O6)[N+]([O-])=O)[C@H](OC(=O)C6=C(C)C(Cl)=C(O)C(Cl)=C6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@]3(C)[C@@H]2O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C70H97Cl2NO39/c1-24-15-31(75)16-32(76)40(24)61(84)101-36-22-95-70(57(82)53(36)94-23-74)109-37-21-93-63(46(80)52(37)110-70)107-65-56(91-13)45(79)51(35(102-65)20-88-10)105-64-47(81)55(50(89-11)27(4)98-64)106-66-58(83)68(9)60(30(7)99-66)111-69(112-68)18-33(77)48(28(5)108-69)103-38-17-34(100-39-19-67(8,73(86)87)59(92-14)29(6)97-39)49(26(3)96-38)104-62(85)41-25(2)42(71)44(78)43(72)54(41)90-12/h15-16,23,26-30,33-39,45-53,55-60,63-66,75-83H,17-22H2,1-14H3/t26-,27-,28-,29+,30-,33-,34-,35-,36-,37+,38+,39+,45+,46-,47-,48-,49-,50+,51-,52-,53+,55-,56+,57-,58-,59+,60-,63+,64+,65+,66+,67+,68-,69-,70-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NJTDGKBSSNFZHZ-NBZATOKKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA011158 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 24685792 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 44575976 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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