Showing NP-Card for 3beta,16beta,20-trihydroxy-pregn-5-en-3-O-2,4-diacetyl-beta-digitalopyran+ (NP0038395)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 21:05:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:11:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0038395 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3beta,16beta,20-trihydroxy-pregn-5-en-3-O-2,4-diacetyl-beta-digitalopyran+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3beta,16beta,20-trihydroxy-pregn-5-en-3-O-2,4-diacetyl-beta-digitalopyran+ is found in Periploca forrestii. 3beta,16beta,20-trihydroxy-pregn-5-en-3-O-2,4-diacetyl-beta-digitalopyran+ was first documented in 2009 (Guo, Z., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0038395 (3beta,16beta,20-trihydroxy-pregn-5-en-3-O-2,4-diacetyl-beta-digitalopyran+)
Mrv1652306202123053D
178186 0 0 0 0 999 V2000
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M END
3D MOL for NP0038395 (3beta,16beta,20-trihydroxy-pregn-5-en-3-O-2,4-diacetyl-beta-digitalopyran+)
RDKit 3D
178186 0 0 0 0 0 0 0 0999 V2000
-8.0765 6.7842 4.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0470 5.9587 4.3862 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6723 4.8757 5.2623 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6632 3.7075 5.1967 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6818 3.1837 3.8499 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5481 2.9731 1.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.7068 1.2253 5.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9062 1.3097 3.9906 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.7458 -0.3532 5.5812 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9035 -0.3995 3.2557 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0246 0.6506 3.6598 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0037 0.9167 2.7032 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.4562 2.7334 1.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7137 1.8030 1.7832 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6267 2.2773 2.9436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3713 0.3345 2.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0884 -0.6705 1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2906 -0.4997 0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6977 0.9625 0.3461 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4757 1.1927 -0.9745 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6543 0.2269 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7005 -0.0068 -2.7139 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4166 1.0311 -3.3644 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2199 -0.0139 -3.1048 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8919 -0.0358 -4.6164 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7842 -1.0251 -5.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5100 -0.4319 -4.7070 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8537 -0.1403 -5.9454 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2963 -1.0657 -6.9376 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7053 -0.8633 -8.2210 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3489 -1.8571 -9.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1843 -1.0365 -8.1449 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8237 -2.3867 -7.7910 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6079 -0.0794 -7.0950 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7988 -0.3917 -6.9850 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6203 0.7579 -7.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3183 -0.2699 -5.7397 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8451 0.7337 -4.8147 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1387 0.2076 -3.9108 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4769 -0.7544 -3.0598 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4615 -1.4091 -2.1976 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2830 -2.5464 -1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7915 -3.4249 -2.5018 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6878 -4.4130 -2.0039 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7707 -5.4712 -2.9672 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4521 -5.1534 -4.1892 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5238 -4.5619 -5.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2440 -4.4001 -6.4812 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6909 -4.2615 -3.9962 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7521 -4.6423 -4.8835 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1699 -4.3807 -2.5579 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3852 -3.6345 -2.3623 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0793 -3.8222 -1.6475 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4334 -4.0936 -0.2784 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0386 -0.3946 -1.2040 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0368 -1.0128 -0.3867 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6552 0.7797 -1.9763 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9996 1.8466 -1.0754 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7139 1.3468 -3.0490 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4554 2.2953 -3.8382 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6064 1.1682 -2.2723 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7178 2.5421 -2.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1204 0.9234 -1.9825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5540 1.7283 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4825 1.9191 0.4084 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2258 0.0378 2.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7649 0.0383 2.1944 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0227 0.5953 2.6330 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5161 1.5281 1.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2673 4.4037 4.8409 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3369 5.3661 5.4167 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0980 5.3892 4.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2706 6.4689 5.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7020 4.6295 3.9874 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7429 7.2585 5.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9926 6.2168 5.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2934 7.5686 4.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6258 5.2698 6.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6718 4.0241 5.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4298 3.1989 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4266 1.8877 1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6753 3.4401 1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6442 2.8996 7.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2733 0.8386 4.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7969 1.2098 5.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4206 0.5281 6.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9442 2.9447 5.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0822 2.0290 3.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0243 0.7653 5.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8021 -1.6260 6.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5293 -1.3238 7.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3535 -0.0532 7.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2971 -1.7267 4.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9763 -1.2099 5.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3185 -1.2416 2.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3724 0.7411 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4809 3.0208 2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7665 2.6032 3.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7659 3.7782 1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9420 2.7081 0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0127 3.2848 2.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0870 2.3105 3.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4865 1.6168 3.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8248 -1.7044 1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1324 -1.0107 1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1084 -1.0494 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3940 1.2460 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9208 2.1953 -0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5864 0.6556 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4970 -0.7320 -0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1925 -0.9580 -2.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3274 1.0117 -3.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8041 -0.9431 -2.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0267 0.9575 -5.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5929 -0.9981 -6.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6030 -2.0499 -5.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8464 -0.7970 -5.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1032 0.8867 -6.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9483 0.1523 -8.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9306 -1.7654 -10.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2211 -2.8888 -8.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4291 -1.6822 -9.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7263 -0.8423 -9.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1316 -2.3311 -7.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7417 0.9577 -7.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3542 1.5465 -6.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5230 1.1257 -8.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6601 0.4672 -6.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1027 -1.2719 -5.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9431 -0.2588 -4.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2551 -1.8566 -2.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1077 -2.1368 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3890 -3.1090 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2372 -4.8636 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7979 -6.1181 -4.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6670 -5.2201 -5.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1340 -3.5880 -4.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7472 -3.7394 -7.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4679 -3.2103 -4.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3629 -4.5634 -5.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4159 -5.4183 -2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9051 -3.8219 -3.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0646 -2.7301 -1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3825 -3.8637 -0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2503 -0.0257 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1732 -0.4631 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5999 0.4695 -2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6650 1.4889 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1005 1.9090 -2.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8060 2.9360 -3.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0862 2.5903 -3.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3905 3.3516 -2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7409 2.7774 -3.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5260 1.1518 -2.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9338 -0.1381 -1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2616 2.7217 -1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6215 1.2334 -0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8746 2.9452 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9386 -1.0191 2.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5579 0.1929 4.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7449 -0.2282 2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5737 0.9933 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5082 1.9307 1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8225 2.3642 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1721 4.4567 3.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7611 7.4365 5.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2933 6.5060 4.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1233 6.2543 6.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
14 13 1 0
65 66 1 0
52 53 1 0
54 63 1 0
69 70 1 0
63 64 1 0
49 48 1 0
63 61 1 0
54 53 1 0
61 59 1 0
12 80 1 0
80 3 1 0
3 4 1 0
4 9 1 0
9 11 1 0
11 12 1 0
4 5 1 0
3 2 1 0
59 56 1 0
2 1 1 0
56 55 1 0
16 17 1 0
55 54 1 0
61 62 1 0
59 60 1 0
38 47 1 0
47 44 1 0
44 42 1 0
42 40 1 0
40 39 1 0
39 38 1 0
44 45 1 0
22 23 1 0
21 76 1 0
76 26 1 0
24 23 1 0
24 26 1 0
24 75 1 0
26 27 2 0
27 28 1 0
28 29 1 0
75 29 1 0
75 74 1 0
29 30 1 0
71 73 1 0
73 74 1 0
24 25 1 1
22 21 1 0
71 30 1 0
57 58 1 0
49 69 1 0
30 31 1 0
31 32 1 0
34 71 1 0
69 67 1 0
71 72 1 6
21 20 1 0
34 32 1 0
67 65 1 0
65 51 1 0
51 50 1 0
50 49 1 0
32 33 1 0
35 34 1 0
67 68 1 0
35 36 1 0
35 37 1 0
80 81 1 0
19 18 1 0
81 82 1 0
18 15 1 0
82 83 1 0
15 14 1 0
82 84 2 0
14 78 1 0
5 6 1 0
78 77 1 0
6 8 2 0
77 19 1 0
6 7 1 0
42 43 1 0
45 46 1 0
47 48 1 0
56 57 1 0
51 52 1 0
40 41 1 0
38 37 1 0
19 20 1 0
15 16 1 0
78 79 1 0
9 10 1 0
12 13 1 0
60150 1 0
54144 1 1
59149 1 6
61151 1 1
62152 1 0
63153 1 1
57146 1 0
57147 1 0
56145 1 6
58148 1 0
64154 1 0
66156 1 0
49140 1 6
65155 1 1
67157 1 6
68158 1 0
69159 1 1
52142 1 0
52143 1 0
51141 1 6
70160 1 0
38128 1 6
42133 1 6
44135 1 6
47139 1 1
41130 1 0
41131 1 0
41132 1 0
40129 1 6
19105 1 6
14 98 1 6
15 99 1 1
18103 1 0
18104 1 0
79172 1 0
79173 1 0
79174 1 0
78171 1 1
12 97 1 1
4 89 1 1
3 88 1 1
80175 1 6
10 94 1 0
10 95 1 0
10 96 1 0
9 93 1 1
1 85 1 0
1 86 1 0
1 87 1 0
17100 1 0
17101 1 0
17102 1 0
22107 1 0
22108 1 0
21106 1 6
76169 1 0
76170 1 0
23109 1 0
23110 1 0
27114 1 0
28115 1 0
28116 1 0
75168 1 6
29117 1 1
73164 1 0
73165 1 0
74166 1 0
74167 1 0
25111 1 0
25112 1 0
25113 1 0
30118 1 1
31119 1 0
31120 1 0
72161 1 0
72162 1 0
72163 1 0
34123 1 1
32121 1 1
33122 1 0
35124 1 6
36125 1 0
36126 1 0
36127 1 0
83176 1 0
83177 1 0
83178 1 0
7 90 1 0
7 91 1 0
7 92 1 0
43134 1 0
46136 1 0
46137 1 0
46138 1 0
M END
3D SDF for NP0038395 (3beta,16beta,20-trihydroxy-pregn-5-en-3-O-2,4-diacetyl-beta-digitalopyran+)
Mrv1652306202123053D
178186 0 0 0 0 999 V2000
-8.0765 6.7842 4.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0470 5.9587 4.3862 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6723 4.8757 5.2623 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6632 3.7075 5.1967 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6818 3.1837 3.8499 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7416 3.5199 3.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5481 2.9731 1.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7176 4.1653 3.4248 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2080 2.6285 6.2024 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7068 1.2253 5.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7956 2.6177 6.4607 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9655 2.9718 5.3515 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1070 2.0300 4.2895 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9062 1.3097 3.9906 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5471 0.2523 5.0654 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7458 -0.3532 5.5812 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5859 -0.8639 6.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6721 -0.8662 4.4819 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9035 -0.3995 3.2557 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0246 0.6506 3.6598 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0037 0.9167 2.7032 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4030 2.3856 2.8258 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4562 2.7334 1.7749 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7137 1.8030 1.7832 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6267 2.2773 2.9436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3713 0.3345 2.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0884 -0.6705 1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2906 -0.4997 0.6252 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6977 0.9625 0.3461 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4757 1.1927 -0.9745 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6543 0.2269 -1.2073 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7005 -0.0068 -2.7139 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4166 1.0311 -3.3644 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2199 -0.0139 -3.1048 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8919 -0.0358 -4.6164 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7842 -1.0251 -5.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5100 -0.4319 -4.7070 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8537 -0.1403 -5.9454 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2963 -1.0657 -6.9376 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7053 -0.8633 -8.2210 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3489 -1.8571 -9.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1843 -1.0365 -8.1449 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8237 -2.3867 -7.7910 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6079 -0.0794 -7.0950 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7988 -0.3917 -6.9850 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6203 0.7579 -7.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3183 -0.2699 -5.7397 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8451 0.7337 -4.8147 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1387 0.2076 -3.9108 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4769 -0.7544 -3.0598 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4615 -1.4091 -2.1976 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2830 -2.5464 -1.4890 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7915 -3.4249 -2.5018 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6878 -4.4130 -2.0039 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7707 -5.4712 -2.9672 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4521 -5.1534 -4.1892 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5238 -4.5619 -5.2583 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2440 -4.4001 -6.4812 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6909 -4.2615 -3.9962 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7521 -4.6423 -4.8835 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1699 -4.3807 -2.5579 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3852 -3.6345 -2.3623 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0793 -3.8222 -1.6475 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4334 -4.0936 -0.2784 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0386 -0.3946 -1.2040 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0368 -1.0128 -0.3867 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6552 0.7797 -1.9763 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9996 1.8466 -1.0754 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7139 1.3468 -3.0490 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4554 2.2953 -3.8382 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6064 1.1682 -2.2723 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7178 2.5421 -2.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1204 0.9234 -1.9825 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5540 1.7283 -0.8185 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4825 1.9191 0.4084 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2258 0.0378 2.9828 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7649 0.0383 2.1944 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0227 0.5953 2.6330 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5161 1.5281 1.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2673 4.4037 4.8409 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3369 5.3661 5.4167 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0980 5.3892 4.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2706 6.4689 5.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7020 4.6295 3.9874 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7429 7.2585 5.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9926 6.2168 5.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2934 7.5686 4.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6258 5.2698 6.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6718 4.0241 5.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4298 3.1989 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4266 1.8877 1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6753 3.4401 1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6442 2.8996 7.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2733 0.8386 4.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7969 1.2098 5.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4206 0.5281 6.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9442 2.9447 5.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0822 2.0290 3.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0243 0.7653 5.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8021 -1.6260 6.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5293 -1.3238 7.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3535 -0.0532 7.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2971 -1.7267 4.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9763 -1.2099 5.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3185 -1.2416 2.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3724 0.7411 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4809 3.0208 2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7665 2.6032 3.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7659 3.7782 1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9420 2.7081 0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0127 3.2848 2.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0870 2.3105 3.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4865 1.6168 3.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8248 -1.7044 1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1324 -1.0107 1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1084 -1.0494 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3940 1.2460 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9208 2.1953 -0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5864 0.6556 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4970 -0.7320 -0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1925 -0.9580 -2.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3274 1.0117 -3.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8041 -0.9431 -2.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0267 0.9575 -5.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5929 -0.9981 -6.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6030 -2.0499 -5.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8464 -0.7970 -5.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1032 0.8867 -6.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9483 0.1523 -8.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9306 -1.7654 -10.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2211 -2.8888 -8.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4291 -1.6822 -9.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7263 -0.8423 -9.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1316 -2.3311 -7.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7417 0.9577 -7.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3542 1.5465 -6.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5230 1.1257 -8.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6601 0.4672 -6.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1027 -1.2719 -5.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9431 -0.2588 -4.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2551 -1.8566 -2.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1077 -2.1368 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3890 -3.1090 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2372 -4.8636 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7979 -6.1181 -4.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6670 -5.2201 -5.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1340 -3.5880 -4.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7472 -3.7394 -7.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4679 -3.2103 -4.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3629 -4.5634 -5.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4159 -5.4183 -2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9051 -3.8219 -3.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0646 -2.7301 -1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3825 -3.8637 -0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2503 -0.0257 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1732 -0.4631 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5999 0.4695 -2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6650 1.4889 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1005 1.9090 -2.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8060 2.9360 -3.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0862 2.5903 -3.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3905 3.3516 -2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7409 2.7774 -3.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5260 1.1518 -2.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9338 -0.1381 -1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2616 2.7217 -1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6215 1.2334 -0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8746 2.9452 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9386 -1.0191 2.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5579 0.1929 4.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7449 -0.2282 2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5737 0.9933 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5082 1.9307 1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8225 2.3642 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1721 4.4567 3.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7611 7.4365 5.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2933 6.5060 4.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1233 6.2543 6.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
14 13 1 0 0 0 0
65 66 1 0 0 0 0
52 53 1 0 0 0 0
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69 70 1 0 0 0 0
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80 3 1 0 0 0 0
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82 83 1 0 0 0 0
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42 43 1 0 0 0 0
45 46 1 0 0 0 0
47 48 1 0 0 0 0
56 57 1 0 0 0 0
51 52 1 0 0 0 0
40 41 1 0 0 0 0
38 37 1 0 0 0 0
19 20 1 0 0 0 0
15 16 1 0 0 0 0
78 79 1 0 0 0 0
9 10 1 0 0 0 0
12 13 1 0 0 0 0
60150 1 0 0 0 0
54144 1 1 0 0 0
59149 1 6 0 0 0
61151 1 1 0 0 0
62152 1 0 0 0 0
63153 1 1 0 0 0
57146 1 0 0 0 0
57147 1 0 0 0 0
56145 1 6 0 0 0
58148 1 0 0 0 0
64154 1 0 0 0 0
66156 1 0 0 0 0
49140 1 6 0 0 0
65155 1 1 0 0 0
67157 1 6 0 0 0
68158 1 0 0 0 0
69159 1 1 0 0 0
52142 1 0 0 0 0
52143 1 0 0 0 0
51141 1 6 0 0 0
70160 1 0 0 0 0
38128 1 6 0 0 0
42133 1 6 0 0 0
44135 1 6 0 0 0
47139 1 1 0 0 0
41130 1 0 0 0 0
41131 1 0 0 0 0
41132 1 0 0 0 0
40129 1 6 0 0 0
19105 1 6 0 0 0
14 98 1 6 0 0 0
15 99 1 1 0 0 0
18103 1 0 0 0 0
18104 1 0 0 0 0
79172 1 0 0 0 0
79173 1 0 0 0 0
79174 1 0 0 0 0
78171 1 1 0 0 0
12 97 1 1 0 0 0
4 89 1 1 0 0 0
3 88 1 1 0 0 0
80175 1 6 0 0 0
10 94 1 0 0 0 0
10 95 1 0 0 0 0
10 96 1 0 0 0 0
9 93 1 1 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
17100 1 0 0 0 0
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22107 1 0 0 0 0
22108 1 0 0 0 0
21106 1 6 0 0 0
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23110 1 0 0 0 0
27114 1 0 0 0 0
28115 1 0 0 0 0
28116 1 0 0 0 0
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7 92 1 0 0 0 0
43134 1 0 0 0 0
46136 1 0 0 0 0
46137 1 0 0 0 0
46138 1 0 0 0 0
M END
> <DATABASE_ID>
NP0038395
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])[C@]2([H])O[C@]([H])(O[C@]3([H])[C@@]([H])(O[C@]([H])(C([H])([H])[H])[C@@]4([H])[C@@]([H])(O[H])C([H])([H])[C@]5([H])[C@]6([H])C([H])([H])C([H])=C7C([H])([H])[C@@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]9([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]9([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C8([H])[H])C([H])([H])C([H])([H])[C@]7(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@]45C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]3([H])OC([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H94O26/c1-23(75-55-51(49(71-10)40(63)24(2)76-55)84-54-46(69)44(67)42(65)37(82-54)22-73-53-45(68)43(66)41(64)36(21-59)81-53)39-34(62)19-33-31-13-12-29-18-30(14-16-57(29,7)32(31)15-17-58(33,39)8)80-38-20-35(70-9)47(25(3)74-38)83-56-52(79-28(6)61)50(72-11)48(26(4)77-56)78-27(5)60/h12,23-26,30-56,59,62-69H,13-22H2,1-11H3/t23-,24+,25-,26-,30+,31-,32-,33-,34+,35+,36+,37+,38+,39+,40-,41+,42+,43-,44-,45+,46+,47-,48+,49-,50+,51+,52-,53+,54-,55+,56+,57+,58+/m1/s1
> <INCHI_KEY>
BYRLOJXGNSVSRB-SOHPOQFDSA-N
> <FORMULA>
C58H94O26
> <MOLECULAR_WEIGHT>
1207.364
> <EXACT_MASS>
1206.603333147
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
178
> <JCHEM_AVERAGE_POLARIZABILITY>
124.96355852886336
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-5-(acetyloxy)-2-{[(2R,3R,4S,6R)-6-{[(1R,2R,5S,10S,11R,13S,14R,15S)-13-hydroxy-14-[(1R)-1-{[(2S,3S,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyl-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-6-methyloxan-3-yl acetate
> <ALOGPS_LOGP>
1.50
> <JCHEM_LOGP>
0.0275159173333325
> <ALOGPS_LOGS>
-3.62
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.378697935595738
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.88498033141691
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401
> <JCHEM_POLAR_SURFACE_AREA>
354.66
> <JCHEM_REFRACTIVITY>
284.83680000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.92e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-5-(acetyloxy)-2-{[(2R,3R,4S,6R)-6-{[(1R,2R,5S,10S,11R,13S,14R,15S)-13-hydroxy-14-[(1R)-1-{[(2S,3S,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyl-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-6-methyloxan-3-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0038395 (3beta,16beta,20-trihydroxy-pregn-5-en-3-O-2,4-diacetyl-beta-digitalopyran+)
RDKit 3D
178186 0 0 0 0 0 0 0 0999 V2000
-8.0765 6.7842 4.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0470 5.9587 4.3862 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6723 4.8757 5.2623 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6632 3.7075 5.1967 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6818 3.1837 3.8499 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7416 3.5199 3.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5481 2.9731 1.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7176 4.1653 3.4248 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2080 2.6285 6.2024 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7068 1.2253 5.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7956 2.6177 6.4607 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9655 2.9718 5.3515 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1070 2.0300 4.2895 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9062 1.3097 3.9906 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5471 0.2523 5.0654 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7458 -0.3532 5.5812 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5859 -0.8639 6.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6721 -0.8662 4.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9035 -0.3995 3.2557 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0246 0.6506 3.6598 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0037 0.9167 2.7032 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4030 2.3856 2.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4562 2.7334 1.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7137 1.8030 1.7832 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6267 2.2773 2.9436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3713 0.3345 2.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0884 -0.6705 1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2906 -0.4997 0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6977 0.9625 0.3461 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4757 1.1927 -0.9745 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6543 0.2269 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7005 -0.0068 -2.7139 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4166 1.0311 -3.3644 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2199 -0.0139 -3.1048 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8919 -0.0358 -4.6164 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7842 -1.0251 -5.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5100 -0.4319 -4.7070 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8537 -0.1403 -5.9454 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2963 -1.0657 -6.9376 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7053 -0.8633 -8.2210 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3489 -1.8571 -9.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1843 -1.0365 -8.1449 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8237 -2.3867 -7.7910 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6079 -0.0794 -7.0950 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7988 -0.3917 -6.9850 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6203 0.7579 -7.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3183 -0.2699 -5.7397 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8451 0.7337 -4.8147 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1387 0.2076 -3.9108 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4769 -0.7544 -3.0598 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4615 -1.4091 -2.1976 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2830 -2.5464 -1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7915 -3.4249 -2.5018 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6878 -4.4130 -2.0039 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7707 -5.4712 -2.9672 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4521 -5.1534 -4.1892 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5238 -4.5619 -5.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2440 -4.4001 -6.4812 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6909 -4.2615 -3.9962 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7521 -4.6423 -4.8835 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1699 -4.3807 -2.5579 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3852 -3.6345 -2.3623 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0793 -3.8222 -1.6475 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4334 -4.0936 -0.2784 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0386 -0.3946 -1.2040 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0368 -1.0128 -0.3867 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0038395 (3beta,16beta,20-trihydroxy-pregn-5-en-3-O-2,4-diacetyl-beta-digitalopyran+)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -8.076 6.784 4.916 0.00 0.00 C+0 HETATM 2 O UNK 0 -7.047 5.959 4.386 0.00 0.00 O+0 HETATM 3 C UNK 0 -6.672 4.876 5.262 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.663 3.708 5.197 0.00 0.00 C+0 HETATM 5 O UNK 0 -7.682 3.184 3.850 0.00 0.00 O+0 HETATM 6 C UNK 0 -8.742 3.520 3.070 0.00 0.00 C+0 HETATM 7 C UNK 0 -8.548 2.973 1.689 0.00 0.00 C+0 HETATM 8 O UNK 0 -9.718 4.165 3.425 0.00 0.00 O+0 HETATM 9 C UNK 0 -7.208 2.628 6.202 0.00 0.00 C+0 HETATM 10 C UNK 0 -7.707 1.225 5.876 0.00 0.00 C+0 HETATM 11 O UNK 0 -5.796 2.618 6.461 0.00 0.00 O+0 HETATM 12 C UNK 0 -4.965 2.972 5.351 0.00 0.00 C+0 HETATM 13 O UNK 0 -5.107 2.030 4.290 0.00 0.00 O+0 HETATM 14 C UNK 0 -3.906 1.310 3.991 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.547 0.252 5.065 0.00 0.00 C+0 HETATM 16 O UNK 0 -4.746 -0.353 5.581 0.00 0.00 O+0 HETATM 17 C UNK 0 -4.586 -0.864 6.898 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.672 -0.866 4.482 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.904 -0.400 3.256 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.025 0.651 3.660 0.00 0.00 O+0 HETATM 21 C UNK 0 0.004 0.917 2.703 0.00 0.00 C+0 HETATM 22 C UNK 0 0.403 2.386 2.826 0.00 0.00 C+0 HETATM 23 C UNK 0 1.456 2.733 1.775 0.00 0.00 C+0 HETATM 24 C UNK 0 2.714 1.803 1.783 0.00 0.00 C+0 HETATM 25 C UNK 0 3.627 2.277 2.944 0.00 0.00 C+0 HETATM 26 C UNK 0 2.371 0.335 2.047 0.00 0.00 C+0 HETATM 27 C UNK 0 3.088 -0.671 1.509 0.00 0.00 C+0 HETATM 28 C UNK 0 4.291 -0.500 0.625 0.00 0.00 C+0 HETATM 29 C UNK 0 4.698 0.963 0.346 0.00 0.00 C+0 HETATM 30 C UNK 0 5.476 1.193 -0.975 0.00 0.00 C+0 HETATM 31 C UNK 0 6.654 0.227 -1.207 0.00 0.00 C+0 HETATM 32 C UNK 0 6.700 -0.007 -2.714 0.00 0.00 C+0 HETATM 33 O UNK 0 7.417 1.031 -3.364 0.00 0.00 O+0 HETATM 34 C UNK 0 5.220 -0.014 -3.105 0.00 0.00 C+0 HETATM 35 C UNK 0 4.892 -0.036 -4.616 0.00 0.00 C+0 HETATM 36 C UNK 0 5.784 -1.025 -5.371 0.00 0.00 C+0 HETATM 37 O UNK 0 3.510 -0.432 -4.707 0.00 0.00 O+0 HETATM 38 C UNK 0 2.854 -0.140 -5.945 0.00 0.00 C+0 HETATM 39 O UNK 0 3.296 -1.066 -6.938 0.00 0.00 O+0 HETATM 40 C UNK 0 2.705 -0.863 -8.221 0.00 0.00 C+0 HETATM 41 C UNK 0 3.349 -1.857 -9.180 0.00 0.00 C+0 HETATM 42 C UNK 0 1.184 -1.036 -8.145 0.00 0.00 C+0 HETATM 43 O UNK 0 0.824 -2.387 -7.791 0.00 0.00 O+0 HETATM 44 C UNK 0 0.608 -0.079 -7.095 0.00 0.00 C+0 HETATM 45 O UNK 0 -0.799 -0.392 -6.985 0.00 0.00 O+0 HETATM 46 C UNK 0 -1.620 0.758 -7.170 0.00 0.00 C+0 HETATM 47 C UNK 0 1.318 -0.270 -5.740 0.00 0.00 C+0 HETATM 48 O UNK 0 0.845 0.734 -4.815 0.00 0.00 O+0 HETATM 49 C UNK 0 -0.139 0.208 -3.911 0.00 0.00 C+0 HETATM 50 O UNK 0 0.477 -0.754 -3.060 0.00 0.00 O+0 HETATM 51 C UNK 0 -0.462 -1.409 -2.198 0.00 0.00 C+0 HETATM 52 C UNK 0 0.283 -2.546 -1.489 0.00 0.00 C+0 HETATM 53 O UNK 0 0.792 -3.425 -2.502 0.00 0.00 O+0 HETATM 54 C UNK 0 1.688 -4.413 -2.004 0.00 0.00 C+0 HETATM 55 O UNK 0 1.771 -5.471 -2.967 0.00 0.00 O+0 HETATM 56 C UNK 0 2.452 -5.153 -4.189 0.00 0.00 C+0 HETATM 57 C UNK 0 1.524 -4.562 -5.258 0.00 0.00 C+0 HETATM 58 O UNK 0 2.244 -4.400 -6.481 0.00 0.00 O+0 HETATM 59 C UNK 0 3.691 -4.261 -3.996 0.00 0.00 C+0 HETATM 60 O UNK 0 4.752 -4.642 -4.883 0.00 0.00 O+0 HETATM 61 C UNK 0 4.170 -4.381 -2.558 0.00 0.00 C+0 HETATM 62 O UNK 0 5.385 -3.635 -2.362 0.00 0.00 O+0 HETATM 63 C UNK 0 3.079 -3.822 -1.648 0.00 0.00 C+0 HETATM 64 O UNK 0 3.433 -4.094 -0.278 0.00 0.00 O+0 HETATM 65 C UNK 0 -1.039 -0.395 -1.204 0.00 0.00 C+0 HETATM 66 O UNK 0 -2.037 -1.013 -0.387 0.00 0.00 O+0 HETATM 67 C UNK 0 -1.655 0.780 -1.976 0.00 0.00 C+0 HETATM 68 O UNK 0 -2.000 1.847 -1.075 0.00 0.00 O+0 HETATM 69 C UNK 0 -0.714 1.347 -3.049 0.00 0.00 C+0 HETATM 70 O UNK 0 -1.455 2.295 -3.838 0.00 0.00 O+0 HETATM 71 C UNK 0 4.606 1.168 -2.272 0.00 0.00 C+0 HETATM 72 C UNK 0 4.718 2.542 -2.978 0.00 0.00 C+0 HETATM 73 C UNK 0 3.120 0.923 -1.982 0.00 0.00 C+0 HETATM 74 C UNK 0 2.554 1.728 -0.819 0.00 0.00 C+0 HETATM 75 C UNK 0 3.482 1.919 0.408 0.00 0.00 C+0 HETATM 76 C UNK 0 1.226 0.038 2.983 0.00 0.00 C+0 HETATM 77 O UNK 0 -2.765 0.038 2.194 0.00 0.00 O+0 HETATM 78 C UNK 0 -4.023 0.595 2.633 0.00 0.00 C+0 HETATM 79 C UNK 0 -4.516 1.528 1.532 0.00 0.00 C+0 HETATM 80 C UNK 0 -5.267 4.404 4.841 0.00 0.00 C+0 HETATM 81 O UNK 0 -4.337 5.366 5.417 0.00 0.00 O+0 HETATM 82 C UNK 0 -3.098 5.389 4.859 0.00 0.00 C+0 HETATM 83 C UNK 0 -2.271 6.469 5.484 0.00 0.00 C+0 HETATM 84 O UNK 0 -2.702 4.630 3.987 0.00 0.00 O+0 HETATM 85 H UNK 0 -7.743 7.258 5.844 0.00 0.00 H+0 HETATM 86 H UNK 0 -8.993 6.217 5.094 0.00 0.00 H+0 HETATM 87 H UNK 0 -8.293 7.569 4.186 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.626 5.270 6.287 0.00 0.00 H+0 HETATM 89 H UNK 0 -8.672 4.024 5.483 0.00 0.00 H+0 HETATM 90 H UNK 0 -9.430 3.199 1.082 0.00 0.00 H+0 HETATM 91 H UNK 0 -8.427 1.888 1.733 0.00 0.00 H+0 HETATM 92 H UNK 0 -7.675 3.440 1.226 0.00 0.00 H+0 HETATM 93 H UNK 0 -7.644 2.900 7.173 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.273 0.839 4.949 0.00 0.00 H+0 HETATM 95 H UNK 0 -8.797 1.210 5.779 0.00 0.00 H+0 HETATM 96 H UNK 0 -7.421 0.528 6.670 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.944 2.945 5.747 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.082 2.029 3.906 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.024 0.765 5.883 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.802 -1.626 6.930 0.00 0.00 H+0 HETATM 101 H UNK 0 -5.529 -1.324 7.204 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.354 -0.053 7.595 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.297 -1.727 4.210 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.976 -1.210 5.257 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.319 -1.242 2.870 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.372 0.741 1.688 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.481 3.021 2.689 0.00 0.00 H+0 HETATM 108 H UNK 0 0.767 2.603 3.837 0.00 0.00 H+0 HETATM 109 H UNK 0 1.766 3.778 1.907 0.00 0.00 H+0 HETATM 110 H UNK 0 0.942 2.708 0.810 0.00 0.00 H+0 HETATM 111 H UNK 0 4.013 3.285 2.751 0.00 0.00 H+0 HETATM 112 H UNK 0 3.087 2.311 3.897 0.00 0.00 H+0 HETATM 113 H UNK 0 4.487 1.617 3.098 0.00 0.00 H+0 HETATM 114 H UNK 0 2.825 -1.704 1.729 0.00 0.00 H+0 HETATM 115 H UNK 0 5.132 -1.011 1.110 0.00 0.00 H+0 HETATM 116 H UNK 0 4.108 -1.049 -0.301 0.00 0.00 H+0 HETATM 117 H UNK 0 5.394 1.246 1.147 0.00 0.00 H+0 HETATM 118 H UNK 0 5.921 2.195 -0.885 0.00 0.00 H+0 HETATM 119 H UNK 0 7.586 0.656 -0.824 0.00 0.00 H+0 HETATM 120 H UNK 0 6.497 -0.732 -0.705 0.00 0.00 H+0 HETATM 121 H UNK 0 7.192 -0.958 -2.942 0.00 0.00 H+0 HETATM 122 H UNK 0 8.327 1.012 -3.023 0.00 0.00 H+0 HETATM 123 H UNK 0 4.804 -0.943 -2.686 0.00 0.00 H+0 HETATM 124 H UNK 0 5.027 0.958 -5.056 0.00 0.00 H+0 HETATM 125 H UNK 0 5.593 -0.998 -6.447 0.00 0.00 H+0 HETATM 126 H UNK 0 5.603 -2.050 -5.037 0.00 0.00 H+0 HETATM 127 H UNK 0 6.846 -0.797 -5.250 0.00 0.00 H+0 HETATM 128 H UNK 0 3.103 0.887 -6.242 0.00 0.00 H+0 HETATM 129 H UNK 0 2.948 0.152 -8.559 0.00 0.00 H+0 HETATM 130 H UNK 0 2.931 -1.765 -10.187 0.00 0.00 H+0 HETATM 131 H UNK 0 3.221 -2.889 -8.836 0.00 0.00 H+0 HETATM 132 H UNK 0 4.429 -1.682 -9.235 0.00 0.00 H+0 HETATM 133 H UNK 0 0.726 -0.842 -9.122 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.132 -2.331 -7.572 0.00 0.00 H+0 HETATM 135 H UNK 0 0.742 0.958 -7.433 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.354 1.547 -6.462 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.523 1.126 -8.196 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.660 0.467 -7.000 0.00 0.00 H+0 HETATM 139 H UNK 0 1.103 -1.272 -5.350 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.943 -0.259 -4.491 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.255 -1.857 -2.811 0.00 0.00 H+0 HETATM 142 H UNK 0 1.108 -2.137 -0.897 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.389 -3.109 -0.833 0.00 0.00 H+0 HETATM 144 H UNK 0 1.237 -4.864 -1.112 0.00 0.00 H+0 HETATM 145 H UNK 0 2.798 -6.118 -4.584 0.00 0.00 H+0 HETATM 146 H UNK 0 0.667 -5.220 -5.434 0.00 0.00 H+0 HETATM 147 H UNK 0 1.134 -3.588 -4.952 0.00 0.00 H+0 HETATM 148 H UNK 0 1.747 -3.739 -7.016 0.00 0.00 H+0 HETATM 149 H UNK 0 3.468 -3.210 -4.216 0.00 0.00 H+0 HETATM 150 H UNK 0 4.363 -4.563 -5.782 0.00 0.00 H+0 HETATM 151 H UNK 0 4.416 -5.418 -2.302 0.00 0.00 H+0 HETATM 152 H UNK 0 5.905 -3.822 -3.173 0.00 0.00 H+0 HETATM 153 H UNK 0 3.065 -2.730 -1.730 0.00 0.00 H+0 HETATM 154 H UNK 0 4.383 -3.864 -0.219 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.250 -0.026 -0.540 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.173 -0.463 0.413 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.600 0.470 -2.441 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.665 1.489 -0.462 0.00 0.00 H+0 HETATM 159 H UNK 0 0.101 1.909 -2.578 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.806 2.936 -3.188 0.00 0.00 H+0 HETATM 161 H UNK 0 4.086 2.590 -3.872 0.00 0.00 H+0 HETATM 162 H UNK 0 4.391 3.352 -2.316 0.00 0.00 H+0 HETATM 163 H UNK 0 5.741 2.777 -3.282 0.00 0.00 H+0 HETATM 164 H UNK 0 2.526 1.152 -2.872 0.00 0.00 H+0 HETATM 165 H UNK 0 2.934 -0.138 -1.790 0.00 0.00 H+0 HETATM 166 H UNK 0 2.262 2.722 -1.183 0.00 0.00 H+0 HETATM 167 H UNK 0 1.621 1.233 -0.532 0.00 0.00 H+0 HETATM 168 H UNK 0 3.875 2.945 0.343 0.00 0.00 H+0 HETATM 169 H UNK 0 0.939 -1.019 2.928 0.00 0.00 H+0 HETATM 170 H UNK 0 1.558 0.193 4.018 0.00 0.00 H+0 HETATM 171 H UNK 0 -4.745 -0.228 2.705 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.574 0.993 0.578 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.508 1.931 1.755 0.00 0.00 H+0 HETATM 174 H UNK 0 -3.822 2.364 1.392 0.00 0.00 H+0 HETATM 175 H UNK 0 -5.172 4.457 3.748 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.761 7.436 5.351 0.00 0.00 H+0 HETATM 177 H UNK 0 -1.293 6.506 4.995 0.00 0.00 H+0 HETATM 178 H UNK 0 -2.123 6.254 6.546 0.00 0.00 H+0 CONECT 1 2 85 86 87 CONECT 2 3 1 CONECT 3 80 4 2 88 CONECT 4 3 9 5 89 CONECT 5 4 6 CONECT 6 5 8 7 CONECT 7 6 90 91 92 CONECT 8 6 CONECT 9 4 11 10 93 CONECT 10 9 94 95 96 CONECT 11 9 12 CONECT 12 80 11 13 97 CONECT 13 14 12 CONECT 14 13 15 78 98 CONECT 15 18 14 16 99 CONECT 16 17 15 CONECT 17 16 100 101 102 CONECT 18 19 15 103 104 CONECT 19 18 77 20 105 CONECT 20 21 19 CONECT 21 76 22 20 106 CONECT 22 23 21 107 108 CONECT 23 22 24 109 110 CONECT 24 23 26 75 25 CONECT 25 24 111 112 113 CONECT 26 76 24 27 CONECT 27 26 28 114 CONECT 28 27 29 115 116 CONECT 29 28 75 30 117 CONECT 30 29 71 31 118 CONECT 31 30 32 119 120 CONECT 32 31 34 33 121 CONECT 33 32 122 CONECT 34 71 32 35 123 CONECT 35 34 36 37 124 CONECT 36 35 125 126 127 CONECT 37 35 38 CONECT 38 47 39 37 128 CONECT 39 40 38 CONECT 40 42 39 41 129 CONECT 41 40 130 131 132 CONECT 42 44 40 43 133 CONECT 43 42 134 CONECT 44 47 42 45 135 CONECT 45 44 46 CONECT 46 45 136 137 138 CONECT 47 38 44 48 139 CONECT 48 49 47 CONECT 49 48 69 50 140 CONECT 50 51 49 CONECT 51 65 50 52 141 CONECT 52 53 51 142 143 CONECT 53 52 54 CONECT 54 63 53 55 144 CONECT 55 56 54 CONECT 56 59 55 57 145 CONECT 57 58 56 146 147 CONECT 58 57 148 CONECT 59 61 56 60 149 CONECT 60 59 150 CONECT 61 63 59 62 151 CONECT 62 61 152 CONECT 63 54 64 61 153 CONECT 64 63 154 CONECT 65 66 67 51 155 CONECT 66 65 156 CONECT 67 69 65 68 157 CONECT 68 67 158 CONECT 69 70 49 67 159 CONECT 70 69 160 CONECT 71 73 30 34 72 CONECT 72 71 161 162 163 CONECT 73 71 74 164 165 CONECT 74 75 73 166 167 CONECT 75 24 29 74 168 CONECT 76 21 26 169 170 CONECT 77 78 19 CONECT 78 14 77 79 171 CONECT 79 78 172 173 174 CONECT 80 12 3 81 175 CONECT 81 80 82 CONECT 82 81 83 84 CONECT 83 82 176 177 178 CONECT 84 82 CONECT 85 1 CONECT 86 1 CONECT 87 1 CONECT 88 3 CONECT 89 4 CONECT 90 7 CONECT 91 7 CONECT 92 7 CONECT 93 9 CONECT 94 10 CONECT 95 10 CONECT 96 10 CONECT 97 12 CONECT 98 14 CONECT 99 15 CONECT 100 17 CONECT 101 17 CONECT 102 17 CONECT 103 18 CONECT 104 18 CONECT 105 19 CONECT 106 21 CONECT 107 22 CONECT 108 22 CONECT 109 23 CONECT 110 23 CONECT 111 25 CONECT 112 25 CONECT 113 25 CONECT 114 27 CONECT 115 28 CONECT 116 28 CONECT 117 29 CONECT 118 30 CONECT 119 31 CONECT 120 31 CONECT 121 32 CONECT 122 33 CONECT 123 34 CONECT 124 35 CONECT 125 36 CONECT 126 36 CONECT 127 36 CONECT 128 38 CONECT 129 40 CONECT 130 41 CONECT 131 41 CONECT 132 41 CONECT 133 42 CONECT 134 43 CONECT 135 44 CONECT 136 46 CONECT 137 46 CONECT 138 46 CONECT 139 47 CONECT 140 49 CONECT 141 51 CONECT 142 52 CONECT 143 52 CONECT 144 54 CONECT 145 56 CONECT 146 57 CONECT 147 57 CONECT 148 58 CONECT 149 59 CONECT 150 60 CONECT 151 61 CONECT 152 62 CONECT 153 63 CONECT 154 64 CONECT 155 65 CONECT 156 66 CONECT 157 67 CONECT 158 68 CONECT 159 69 CONECT 160 70 CONECT 161 72 CONECT 162 72 CONECT 163 72 CONECT 164 73 CONECT 165 73 CONECT 166 74 CONECT 167 74 CONECT 168 75 CONECT 169 76 CONECT 170 76 CONECT 171 78 CONECT 172 79 CONECT 173 79 CONECT 174 79 CONECT 175 80 CONECT 176 83 CONECT 177 83 CONECT 178 83 MASTER 0 0 0 0 0 0 0 0 178 0 372 0 END 3D PDB for NP0038395 (3beta,16beta,20-trihydroxy-pregn-5-en-3-O-2,4-diacetyl-beta-digitalopyran+)SMILES for NP0038395 (3beta,16beta,20-trihydroxy-pregn-5-en-3-O-2,4-diacetyl-beta-digitalopyran+)[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])[C@]2([H])O[C@]([H])(O[C@]3([H])[C@@]([H])(O[C@]([H])(C([H])([H])[H])[C@@]4([H])[C@@]([H])(O[H])C([H])([H])[C@]5([H])[C@]6([H])C([H])([H])C([H])=C7C([H])([H])[C@@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]9([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]9([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C8([H])[H])C([H])([H])C([H])([H])[C@]7(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@]45C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]3([H])OC([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0038395 (3beta,16beta,20-trihydroxy-pregn-5-en-3-O-2,4-diacetyl-beta-digitalopyran+)InChI=1S/C58H94O26/c1-23(75-55-51(49(71-10)40(63)24(2)76-55)84-54-46(69)44(67)42(65)37(82-54)22-73-53-45(68)43(66)41(64)36(21-59)81-53)39-34(62)19-33-31-13-12-29-18-30(14-16-57(29,7)32(31)15-17-58(33,39)8)80-38-20-35(70-9)47(25(3)74-38)83-56-52(79-28(6)61)50(72-11)48(26(4)77-56)78-27(5)60/h12,23-26,30-56,59,62-69H,13-22H2,1-11H3/t23-,24+,25-,26-,30+,31-,32-,33-,34+,35+,36+,37+,38+,39+,40-,41+,42+,43-,44-,45+,46+,47-,48+,49-,50+,51+,52-,53+,54-,55+,56+,57+,58+/m1/s1 Structure for NP0038395 (3beta,16beta,20-trihydroxy-pregn-5-en-3-O-2,4-diacetyl-beta-digitalopyran+)
3D Structure for NP0038395 (3beta,16beta,20-trihydroxy-pregn-5-en-3-O-2,4-diacetyl-beta-digitalopyran+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C58H94O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1207.3640 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1206.60333 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-5-(acetyloxy)-2-{[(2R,3R,4S,6R)-6-{[(1R,2R,5S,10S,11R,13S,14R,15S)-13-hydroxy-14-[(1R)-1-{[(2S,3S,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyl-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-6-methyloxan-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-5-(acetyloxy)-2-{[(2R,3R,4S,6R)-6-{[(1R,2R,5S,10S,11R,13S,14R,15S)-13-hydroxy-14-[(1R)-1-{[(2S,3S,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyl-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-6-methyloxan-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])[C@]2([H])O[C@]([H])(O[C@]3([H])[C@@]([H])(O[C@]([H])(C([H])([H])[H])[C@@]4([H])[C@@]([H])(O[H])C([H])([H])[C@]5([H])[C@]6([H])C([H])([H])C([H])=C7C([H])([H])[C@@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]9([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]9([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C8([H])[H])C([H])([H])C([H])([H])[C@]7(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@]45C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]3([H])OC([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H94O26/c1-23(75-55-51(49(71-10)40(63)24(2)76-55)84-54-46(69)44(67)42(65)37(82-54)22-73-53-45(68)43(66)41(64)36(21-59)81-53)39-34(62)19-33-31-13-12-29-18-30(14-16-57(29,7)32(31)15-17-58(33,39)8)80-38-20-35(70-9)47(25(3)74-38)83-56-52(79-28(6)61)50(72-11)48(26(4)77-56)78-27(5)60/h12,23-26,30-56,59,62-69H,13-22H2,1-11H3/t23-,24+,25-,26-,30+,31-,32-,33-,34+,35+,36+,37+,38+,39+,40-,41+,42+,43-,44-,45+,46+,47-,48+,49-,50+,51+,52-,53+,54-,55+,56+,57+,58+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BYRLOJXGNSVSRB-SOHPOQFDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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