Showing NP-Card for 1β,5α,6α,14-tetraacetoxy-9α-benzoyloxy-7β H-eudesman-2β,11-diol (NP0011988)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:30:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:10:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011988 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 1β,5α,6α,14-tetraacetoxy-9α-benzoyloxy-7β H-eudesman-2β,11-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 1β,5α,6α,14-tetraacetoxy-9α-benzoyloxy-7β H-eudesman-2β,11-diol is found in Pestalotiopsis. Based on a literature review very few articles have been published on (1R,3S,4S,4aR,5S,7R,8S,8aS)-4,4a,8-tris(acetyloxy)-8a-[(acetyloxy)methyl]-7-hydroxy-3-(2-hydroxypropan-2-yl)-5-methyl-decahydronaphthalen-1-yl benzoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0011988 (1β,5α,6α,14-tetraacetoxy-9α-benzoyloxy-7β H-eudesman-2β,11-diol)
Mrv1652307012121573D
82 84 0 0 0 0 999 V2000
3.5789 -1.4775 -3.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2655 -0.8127 -3.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8548 -0.2952 -4.2941 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4667 -0.7663 -2.1258 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1602 -0.1242 -2.1568 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3275 -0.3160 -0.7478 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3408 -1.8111 -0.6007 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9411 -2.4222 -0.7498 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4491 -3.2736 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7684 -3.9319 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7580 -3.5012 1.2360 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2540 -2.5109 -1.6066 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4376 -2.9523 -2.6503 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4305 -1.8029 -2.0722 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6086 -0.3771 -1.6974 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6737 0.5587 -2.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7941 0.0993 -0.5392 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0600 -0.5503 0.6523 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1437 -0.7308 1.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1455 -1.4829 2.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1774 -0.2231 0.9685 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9665 1.5849 -0.3769 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9829 1.9855 0.5152 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0639 2.7963 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0917 3.1820 1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1616 3.2072 -0.9900 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7278 2.3033 0.0755 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9424 3.6247 0.7371 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4748 4.1127 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4593 4.6954 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6394 3.5659 1.9307 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0684 1.3951 1.0846 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6148 0.3367 0.1684 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4636 -0.4473 0.9618 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8407 -0.3107 0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3124 0.5615 0.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7921 -1.0432 1.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3841 -1.9297 2.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2824 -2.6572 3.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6337 -2.4976 3.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0598 -1.6155 2.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1601 -0.9049 1.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0304 -1.6416 -4.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2924 -0.8843 -2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5039 -2.4705 -2.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3683 -0.6634 -2.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4280 0.9004 -2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6851 -2.0674 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0686 -4.3166 1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5390 -3.2648 -0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6114 -4.8229 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5194 -3.4826 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9079 -3.6869 -3.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3428 -2.4440 -1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4375 -1.8260 -3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6855 -0.3338 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9206 -0.0153 -3.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5498 1.2782 -2.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8196 1.1937 -3.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0943 -1.6586 3.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7510 -0.9685 3.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5922 -2.4813 2.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2545 2.0770 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5622 3.1785 2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4503 4.2244 1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9176 2.4612 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0289 2.5128 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5587 5.2100 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6853 3.9089 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2418 3.6454 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3658 5.1391 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6502 4.2923 -1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7597 5.5424 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6693 4.4629 2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7551 1.9751 1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7455 0.9502 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3144 1.0249 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3492 -2.0850 2.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9663 -3.3581 4.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3405 -3.0699 3.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1075 -1.4760 2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5216 -0.2005 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
6 5 1 6 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
7 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 1 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
17 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
22 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 1 0 0 0
27 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
17 6 1 0 0 0 0
42 37 1 0 0 0 0
33 6 1 0 0 0 0
1 43 1 0 0 0 0
1 44 1 0 0 0 0
1 45 1 0 0 0 0
5 46 1 0 0 0 0
5 47 1 0 0 0 0
7 48 1 1 0 0 0
10 49 1 0 0 0 0
10 50 1 0 0 0 0
10 51 1 0 0 0 0
12 52 1 1 0 0 0
13 53 1 0 0 0 0
14 54 1 0 0 0 0
14 55 1 0 0 0 0
15 56 1 1 0 0 0
16 57 1 0 0 0 0
16 58 1 0 0 0 0
16 59 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
20 62 1 0 0 0 0
22 63 1 6 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
27 67 1 6 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 77 1 6 0 0 0
38 78 1 0 0 0 0
39 79 1 0 0 0 0
40 80 1 0 0 0 0
41 81 1 0 0 0 0
42 82 1 0 0 0 0
M END
3D MOL for NP0011988 (1β,5α,6α,14-tetraacetoxy-9α-benzoyloxy-7β H-eudesman-2β,11-diol)
RDKit 3D
82 84 0 0 0 0 0 0 0 0999 V2000
3.5789 -1.4775 -3.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2655 -0.8127 -3.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8548 -0.2952 -4.2941 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4667 -0.7663 -2.1258 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1602 -0.1242 -2.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3275 -0.3160 -0.7478 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3408 -1.8111 -0.6007 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9411 -2.4222 -0.7498 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4491 -3.2736 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7684 -3.9319 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7580 -3.5012 1.2360 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2540 -2.5109 -1.6066 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4376 -2.9523 -2.6503 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4305 -1.8029 -2.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6086 -0.3771 -1.6974 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6737 0.5587 -2.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7941 0.0993 -0.5392 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0600 -0.5503 0.6523 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1437 -0.7308 1.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1455 -1.4829 2.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1774 -0.2231 0.9685 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9665 1.5849 -0.3769 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9829 1.9855 0.5152 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0639 2.7963 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0917 3.1820 1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1616 3.2072 -0.9900 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7278 2.3033 0.0755 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9424 3.6247 0.7371 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4748 4.1127 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4593 4.6954 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6394 3.5659 1.9307 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0684 1.3951 1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6148 0.3367 0.1684 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4636 -0.4473 0.9618 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8407 -0.3107 0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3124 0.5615 0.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7921 -1.0432 1.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3841 -1.9297 2.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2824 -2.6572 3.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6337 -2.4976 3.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0598 -1.6155 2.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1601 -0.9049 1.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0304 -1.6416 -4.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2924 -0.8843 -2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5039 -2.4705 -2.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3683 -0.6634 -2.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4280 0.9004 -2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6851 -2.0674 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0686 -4.3166 1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5390 -3.2648 -0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6114 -4.8229 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5194 -3.4826 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9079 -3.6869 -3.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3428 -2.4440 -1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4375 -1.8260 -3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6855 -0.3338 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9206 -0.0153 -3.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5498 1.2782 -2.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8196 1.1937 -3.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0943 -1.6586 3.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7510 -0.9685 3.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5922 -2.4813 2.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2545 2.0770 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5622 3.1785 2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4503 4.2244 1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9176 2.4612 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0289 2.5128 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5587 5.2100 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6853 3.9089 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2418 3.6454 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3658 5.1391 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6502 4.2923 -1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7597 5.5424 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6693 4.4629 2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7551 1.9751 1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7455 0.9502 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3144 1.0249 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3492 -2.0850 2.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9663 -3.3581 4.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3405 -3.0699 3.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1075 -1.4760 2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5216 -0.2005 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
6 5 1 6
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 2 0
7 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
17 18 1 1
18 19 1 0
19 20 1 0
19 21 2 0
17 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
24 26 2 0
22 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
28 31 1 1
27 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 2 0
38 39 1 0
39 40 2 0
40 41 1 0
41 42 2 0
17 6 1 0
42 37 1 0
33 6 1 0
1 43 1 0
1 44 1 0
1 45 1 0
5 46 1 0
5 47 1 0
7 48 1 1
10 49 1 0
10 50 1 0
10 51 1 0
12 52 1 1
13 53 1 0
14 54 1 0
14 55 1 0
15 56 1 1
16 57 1 0
16 58 1 0
16 59 1 0
20 60 1 0
20 61 1 0
20 62 1 0
22 63 1 6
25 64 1 0
25 65 1 0
25 66 1 0
27 67 1 6
29 68 1 0
29 69 1 0
29 70 1 0
30 71 1 0
30 72 1 0
30 73 1 0
31 74 1 0
32 75 1 0
32 76 1 0
33 77 1 6
38 78 1 0
39 79 1 0
40 80 1 0
41 81 1 0
42 82 1 0
M END
3D SDF for NP0011988 (1β,5α,6α,14-tetraacetoxy-9α-benzoyloxy-7β H-eudesman-2β,11-diol)
Mrv1652307012121573D
82 84 0 0 0 0 999 V2000
3.5789 -1.4775 -3.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2655 -0.8127 -3.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8548 -0.2952 -4.2941 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4667 -0.7663 -2.1258 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1602 -0.1242 -2.1568 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3275 -0.3160 -0.7478 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3408 -1.8111 -0.6007 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9411 -2.4222 -0.7498 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4491 -3.2736 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7684 -3.9319 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7580 -3.5012 1.2360 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2540 -2.5109 -1.6066 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4376 -2.9523 -2.6503 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4305 -1.8029 -2.0722 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6086 -0.3771 -1.6974 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6737 0.5587 -2.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7941 0.0993 -0.5392 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0600 -0.5503 0.6523 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1437 -0.7308 1.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1455 -1.4829 2.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1774 -0.2231 0.9685 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9665 1.5849 -0.3769 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9829 1.9855 0.5152 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0639 2.7963 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0917 3.1820 1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1616 3.2072 -0.9900 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7278 2.3033 0.0755 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9424 3.6247 0.7371 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4748 4.1127 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4593 4.6954 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6394 3.5659 1.9307 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0684 1.3951 1.0846 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6148 0.3367 0.1684 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4636 -0.4473 0.9618 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8407 -0.3107 0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3124 0.5615 0.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7921 -1.0432 1.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3841 -1.9297 2.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2824 -2.6572 3.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6337 -2.4976 3.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0598 -1.6155 2.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1601 -0.9049 1.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0304 -1.6416 -4.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2924 -0.8843 -2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5039 -2.4705 -2.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3683 -0.6634 -2.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4280 0.9004 -2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6851 -2.0674 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0686 -4.3166 1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5390 -3.2648 -0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6114 -4.8229 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8196 1.1937 -3.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4503 4.2244 1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0289 2.5128 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5587 5.2100 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6853 3.9089 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2418 3.6454 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7597 5.5424 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6693 4.4629 2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7551 1.9751 1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7455 0.9502 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3144 1.0249 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3492 -2.0850 2.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9663 -3.3581 4.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3405 -3.0699 3.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1075 -1.4760 2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5216 -0.2005 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
6 5 1 6 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
7 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 1 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
17 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
22 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 1 0 0 0
27 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 2 0 0 0 0
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39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
17 6 1 0 0 0 0
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33 6 1 0 0 0 0
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1 44 1 0 0 0 0
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5 46 1 0 0 0 0
5 47 1 0 0 0 0
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10 49 1 0 0 0 0
10 50 1 0 0 0 0
10 51 1 0 0 0 0
12 52 1 1 0 0 0
13 53 1 0 0 0 0
14 54 1 0 0 0 0
14 55 1 0 0 0 0
15 56 1 1 0 0 0
16 57 1 0 0 0 0
16 58 1 0 0 0 0
16 59 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
20 62 1 0 0 0 0
22 63 1 6 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
27 67 1 6 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 77 1 6 0 0 0
38 78 1 0 0 0 0
39 79 1 0 0 0 0
40 80 1 0 0 0 0
41 81 1 0 0 0 0
42 82 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011988
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]2(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[C@@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]2(C([H])([H])OC(=O)C([H])([H])[H])[C@]1([H])OC(=O)C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C30H40O12/c1-16-13-23(35)26(40-19(4)33)29(15-38-17(2)31)24(41-27(36)21-11-9-8-10-12-21)14-22(28(6,7)37)25(39-18(3)32)30(16,29)42-20(5)34/h8-12,16,22-26,35,37H,13-15H2,1-7H3/t16-,22-,23+,24+,25-,26+,29-,30-/m0/s1
> <INCHI_KEY>
XMGAZTZUZSAXSL-UKECEGMESA-N
> <FORMULA>
C30H40O12
> <MOLECULAR_WEIGHT>
592.638
> <EXACT_MASS>
592.251976728
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
82
> <JCHEM_AVERAGE_POLARIZABILITY>
60.072978538165216
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,3S,4S,4aR,5S,7R,8S,8aS)-4,4a,8-tris(acetyloxy)-8a-[(acetyloxy)methyl]-7-hydroxy-3-(2-hydroxypropan-2-yl)-5-methyl-decahydronaphthalen-1-yl benzoate
> <ALOGPS_LOGP>
2.19
> <JCHEM_LOGP>
1.2071854063333323
> <ALOGPS_LOGS>
-3.99
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.034085016491943
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.072791791430362
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8092415285986663
> <JCHEM_POLAR_SURFACE_AREA>
171.95999999999998
> <JCHEM_REFRACTIVITY>
143.89299999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.02e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4S,4aR,5S,7R,8S,8aS)-4,4a,8-tris(acetyloxy)-8a-[(acetyloxy)methyl]-7-hydroxy-3-(2-hydroxypropan-2-yl)-5-methyl-octahydronaphthalen-1-yl benzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011988 (1β,5α,6α,14-tetraacetoxy-9α-benzoyloxy-7β H-eudesman-2β,11-diol)
RDKit 3D
82 84 0 0 0 0 0 0 0 0999 V2000
3.5789 -1.4775 -3.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3408 -1.8111 -0.6007 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9411 -2.4222 -0.7498 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4491 -3.2736 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7684 -3.9319 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7580 -3.5012 1.2360 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9424 3.6247 0.7371 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4748 4.1127 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4593 4.6954 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0684 1.3951 1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6148 0.3367 0.1684 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4636 -0.4473 0.9618 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8407 -0.3107 0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3124 0.5615 0.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7921 -1.0432 1.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0289 2.5128 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5587 5.2100 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6853 3.9089 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2418 3.6454 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7551 1.9751 1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3144 1.0249 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9663 -3.3581 4.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3405 -3.0699 3.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1075 -1.4760 2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5216 -0.2005 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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2 4 1 0
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6 5 1 6
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
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7 12 1 0
12 13 1 0
12 14 1 0
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15 16 1 0
15 17 1 0
17 18 1 1
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19 20 1 0
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17 22 1 0
22 23 1 0
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24 26 2 0
22 27 1 0
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28 29 1 0
28 30 1 0
28 31 1 1
27 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 2 0
38 39 1 0
39 40 2 0
40 41 1 0
41 42 2 0
17 6 1 0
42 37 1 0
33 6 1 0
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5 46 1 0
5 47 1 0
7 48 1 1
10 49 1 0
10 50 1 0
10 51 1 0
12 52 1 1
13 53 1 0
14 54 1 0
14 55 1 0
15 56 1 1
16 57 1 0
16 58 1 0
16 59 1 0
20 60 1 0
20 61 1 0
20 62 1 0
22 63 1 6
25 64 1 0
25 65 1 0
25 66 1 0
27 67 1 6
29 68 1 0
29 69 1 0
29 70 1 0
30 71 1 0
30 72 1 0
30 73 1 0
31 74 1 0
32 75 1 0
32 76 1 0
33 77 1 6
38 78 1 0
39 79 1 0
40 80 1 0
41 81 1 0
42 82 1 0
M END
PDB for NP0011988 (1β,5α,6α,14-tetraacetoxy-9α-benzoyloxy-7β H-eudesman-2β,11-diol)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 3.579 -1.478 -3.151 0.00 0.00 C+0 HETATM 2 C UNK 0 2.265 -0.813 -3.246 0.00 0.00 C+0 HETATM 3 O UNK 0 1.855 -0.295 -4.294 0.00 0.00 O+0 HETATM 4 O UNK 0 1.467 -0.766 -2.126 0.00 0.00 O+0 HETATM 5 C UNK 0 0.160 -0.124 -2.157 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.328 -0.316 -0.748 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.341 -1.811 -0.601 0.00 0.00 C+0 HETATM 8 O UNK 0 0.941 -2.422 -0.750 0.00 0.00 O+0 HETATM 9 C UNK 0 1.449 -3.274 0.215 0.00 0.00 C+0 HETATM 10 C UNK 0 2.768 -3.932 0.101 0.00 0.00 C+0 HETATM 11 O UNK 0 0.758 -3.501 1.236 0.00 0.00 O+0 HETATM 12 C UNK 0 -1.254 -2.511 -1.607 0.00 0.00 C+0 HETATM 13 O UNK 0 -0.438 -2.952 -2.650 0.00 0.00 O+0 HETATM 14 C UNK 0 -2.430 -1.803 -2.072 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.609 -0.377 -1.697 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.674 0.559 -2.865 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.794 0.099 -0.539 0.00 0.00 C+0 HETATM 18 O UNK 0 -2.060 -0.550 0.652 0.00 0.00 O+0 HETATM 19 C UNK 0 -3.144 -0.731 1.417 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.146 -1.483 2.719 0.00 0.00 C+0 HETATM 21 O UNK 0 -4.177 -0.223 0.969 0.00 0.00 O+0 HETATM 22 C UNK 0 -1.966 1.585 -0.377 0.00 0.00 C+0 HETATM 23 O UNK 0 -2.983 1.986 0.515 0.00 0.00 O+0 HETATM 24 C UNK 0 -4.064 2.796 0.187 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.092 3.182 1.184 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.162 3.207 -0.990 0.00 0.00 O+0 HETATM 27 C UNK 0 -0.728 2.303 0.076 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.942 3.625 0.737 0.00 0.00 C+0 HETATM 29 C UNK 0 0.475 4.113 1.109 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.459 4.695 -0.208 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.639 3.566 1.931 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.068 1.395 1.085 0.00 0.00 C+0 HETATM 33 C UNK 0 0.615 0.337 0.168 0.00 0.00 C+0 HETATM 34 O UNK 0 1.464 -0.447 0.962 0.00 0.00 O+0 HETATM 35 C UNK 0 2.841 -0.311 0.945 0.00 0.00 C+0 HETATM 36 O UNK 0 3.312 0.562 0.135 0.00 0.00 O+0 HETATM 37 C UNK 0 3.792 -1.043 1.742 0.00 0.00 C+0 HETATM 38 C UNK 0 3.384 -1.930 2.703 0.00 0.00 C+0 HETATM 39 C UNK 0 4.282 -2.657 3.479 0.00 0.00 C+0 HETATM 40 C UNK 0 5.634 -2.498 3.292 0.00 0.00 C+0 HETATM 41 C UNK 0 6.060 -1.615 2.336 0.00 0.00 C+0 HETATM 42 C UNK 0 5.160 -0.905 1.578 0.00 0.00 C+0 HETATM 43 H UNK 0 4.030 -1.642 -4.165 0.00 0.00 H+0 HETATM 44 H UNK 0 4.292 -0.884 -2.517 0.00 0.00 H+0 HETATM 45 H UNK 0 3.504 -2.470 -2.691 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.368 -0.663 -2.933 0.00 0.00 H+0 HETATM 47 H UNK 0 0.428 0.900 -2.434 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.685 -2.067 0.420 0.00 0.00 H+0 HETATM 49 H UNK 0 3.069 -4.317 1.094 0.00 0.00 H+0 HETATM 50 H UNK 0 3.539 -3.265 -0.335 0.00 0.00 H+0 HETATM 51 H UNK 0 2.611 -4.823 -0.573 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.519 -3.483 -1.081 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.908 -3.687 -3.111 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.343 -2.444 -1.854 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.438 -1.826 -3.209 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.686 -0.334 -1.305 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.921 -0.015 -3.818 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.550 1.278 -2.828 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.820 1.194 -3.057 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.094 -1.659 3.024 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.751 -0.969 3.478 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.592 -2.481 2.527 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.255 2.077 -1.342 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.562 3.179 2.181 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.450 4.224 1.017 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.918 2.461 1.265 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.029 2.513 -0.767 0.00 0.00 H+0 HETATM 68 H UNK 0 0.559 5.210 0.991 0.00 0.00 H+0 HETATM 69 H UNK 0 0.685 3.909 2.184 0.00 0.00 H+0 HETATM 70 H UNK 0 1.242 3.645 0.479 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.366 5.139 0.264 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.650 4.292 -1.224 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.760 5.542 -0.347 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.669 4.463 2.318 0.00 0.00 H+0 HETATM 75 H UNK 0 0.755 1.975 1.556 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.746 0.950 1.796 0.00 0.00 H+0 HETATM 77 H UNK 0 1.314 1.025 -0.421 0.00 0.00 H+0 HETATM 78 H UNK 0 2.349 -2.085 2.894 0.00 0.00 H+0 HETATM 79 H UNK 0 3.966 -3.358 4.238 0.00 0.00 H+0 HETATM 80 H UNK 0 6.340 -3.070 3.903 0.00 0.00 H+0 HETATM 81 H UNK 0 7.107 -1.476 2.175 0.00 0.00 H+0 HETATM 82 H UNK 0 5.522 -0.201 0.815 0.00 0.00 H+0 CONECT 1 2 43 44 45 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 46 47 CONECT 6 5 7 17 33 CONECT 7 6 8 12 48 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 49 50 51 CONECT 11 9 CONECT 12 7 13 14 52 CONECT 13 12 53 CONECT 14 12 15 54 55 CONECT 15 14 16 17 56 CONECT 16 15 57 58 59 CONECT 17 15 18 22 6 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 60 61 62 CONECT 21 19 CONECT 22 17 23 27 63 CONECT 23 22 24 CONECT 24 23 25 26 CONECT 25 24 64 65 66 CONECT 26 24 CONECT 27 22 28 32 67 CONECT 28 27 29 30 31 CONECT 29 28 68 69 70 CONECT 30 28 71 72 73 CONECT 31 28 74 CONECT 32 27 33 75 76 CONECT 33 32 34 6 77 CONECT 34 33 35 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 42 CONECT 38 37 39 78 CONECT 39 38 40 79 CONECT 40 39 41 80 CONECT 41 40 42 81 CONECT 42 41 37 82 CONECT 43 1 CONECT 44 1 CONECT 45 1 CONECT 46 5 CONECT 47 5 CONECT 48 7 CONECT 49 10 CONECT 50 10 CONECT 51 10 CONECT 52 12 CONECT 53 13 CONECT 54 14 CONECT 55 14 CONECT 56 15 CONECT 57 16 CONECT 58 16 CONECT 59 16 CONECT 60 20 CONECT 61 20 CONECT 62 20 CONECT 63 22 CONECT 64 25 CONECT 65 25 CONECT 66 25 CONECT 67 27 CONECT 68 29 CONECT 69 29 CONECT 70 29 CONECT 71 30 CONECT 72 30 CONECT 73 30 CONECT 74 31 CONECT 75 32 CONECT 76 32 CONECT 77 33 CONECT 78 38 CONECT 79 39 CONECT 80 40 CONECT 81 41 CONECT 82 42 MASTER 0 0 0 0 0 0 0 0 82 0 168 0 END SMILES for NP0011988 (1β,5α,6α,14-tetraacetoxy-9α-benzoyloxy-7β H-eudesman-2β,11-diol)[H]O[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]2(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[C@@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]2(C([H])([H])OC(=O)C([H])([H])[H])[C@]1([H])OC(=O)C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0011988 (1β,5α,6α,14-tetraacetoxy-9α-benzoyloxy-7β H-eudesman-2β,11-diol)InChI=1S/C30H40O12/c1-16-13-23(35)26(40-19(4)33)29(15-38-17(2)31)24(41-27(36)21-11-9-8-10-12-21)14-22(28(6,7)37)25(39-18(3)32)30(16,29)42-20(5)34/h8-12,16,22-26,35,37H,13-15H2,1-7H3/t16-,22-,23+,24+,25-,26+,29-,30-/m0/s1 3D Structure for NP0011988 (1β,5α,6α,14-tetraacetoxy-9α-benzoyloxy-7β H-eudesman-2β,11-diol) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C30H40O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 592.6380 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 592.25198 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,3S,4S,4aR,5S,7R,8S,8aS)-4,4a,8-tris(acetyloxy)-8a-[(acetyloxy)methyl]-7-hydroxy-3-(2-hydroxypropan-2-yl)-5-methyl-decahydronaphthalen-1-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,3S,4S,4aR,5S,7R,8S,8aS)-4,4a,8-tris(acetyloxy)-8a-[(acetyloxy)methyl]-7-hydroxy-3-(2-hydroxypropan-2-yl)-5-methyl-octahydronaphthalen-1-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H]1C[C@@H](O)[C@@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H](C[C@@H]([C@H](OC(C)=O)[C@@]12OC(C)=O)C(C)(C)O)OC(=O)C1=CC=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C30H40O12/c1-16-13-23(35)26(40-19(4)33)29(15-38-17(2)31)24(41-27(36)21-11-9-8-10-12-21)14-22(28(6,7)37)25(39-18(3)32)30(16,29)42-20(5)34/h8-12,16,22-26,35,37H,13-15H2,1-7H3/t16-,22-,23+,24+,25-,26+,29-,30-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XMGAZTZUZSAXSL-UKECEGMESA-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 | NPA017986 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 30771310 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588102 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
