3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
1.6010 1.8365 2.1821 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0456 3.4678 0.6478 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6309 -2.3090 -1.8136 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6968 -0.7902 -0.7498 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7568 1.5205 -1.7125 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3253 -2.5148 2.2746 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9116 -0.3467 2.8064 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6601 0.2425 -0.5813 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4252 1.3622 -0.5668 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9396 1.0054 -1.0136 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5477 -0.9862 0.0253 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6942 0.7821 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4594 0.2273 0.4717 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1582 -0.4238 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2022 -0.8395 -1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8941 2.2861 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4370 1.6232 1.0436 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4062 2.4822 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7460 1.0292 1.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9667 -0.0629 0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2611 0.2606 -0.8666 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3085 -1.6866 -1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2421 -1.2647 -1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8837 -0.4160 0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8159 1.9616 -1.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2449 -2.0144 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7274 -2.1120 -0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5548 -0.9471 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4311 1.1765 -1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2332 -0.7400 2.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7582 1.2719 0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2240 -1.0328 -1.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8267 0.5328 -1.2573 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2365 0.1098 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6217 -1.1158 0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7551 -2.3307 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9578 -1.2450 1.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8401 1.2948 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4982 0.8887 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2722 -0.5140 -2.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7764 -1.7605 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3964 2.1753 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2951 3.1445 -0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6495 2.5990 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3593 1.8613 1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5655 0.4135 2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4299 -0.0069 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3378 -1.0186 -2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8010 -2.6014 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2040 0.3101 1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6402 -1.2056 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0175 -0.8955 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5553 2.7630 -1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2618 1.2260 -2.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0313 2.4169 -2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7391 -1.5626 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5822 -2.8068 0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1339 -2.5227 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2026 -2.5334 -1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7442 -2.8900 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4562 2.0733 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2478 1.5538 -2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7857 -0.1858 2.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8768 -1.7691 2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3117 -0.7974 2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4582 1.9334 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8353 1.1009 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6215 1.8115 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2177 -1.4478 -1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7687 -0.8871 -2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7104 -1.8290 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0639 2.4536 2.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8932 -0.2779 -1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1968 0.9197 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5101 1.7610 -2.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7649 -2.7482 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5849 -2.1318 -1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0362 -3.0975 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5489 -2.6215 3.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 72 1 0 0 0 0
2 18 2 0 0 0 0
3 23 2 0 0 0 0
4 28 2 0 0 0 0
5 33 1 0 0 0 0
5 75 1 0 0 0 0
6 37 1 0 0 0 0
6 79 1 0 0 0 0
7 37 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 25 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 22 1 0 0 0 0
11 26 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 39 1 0 0 0 0
14 23 1 0 0 0 0
15 23 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 28 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
21 29 1 0 0 0 0
21 32 1 0 0 0 0
21 47 1 0 0 0 0
22 27 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 28 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
29 33 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 34 1 0 0 0 0
33 73 1 0 0 0 0
34 35 2 0 0 0 0
34 74 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E,4S,6R)-4-hydroxy-6-[(5R,7S,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
4.2 InChI
InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h11,15,17-19,21,31-32H,8-10,12-14H2,1-7H3,(H,36,37)/b16-11+/t15-,17+,18-,19+,21+,28+,29-,30+/m1/s1
4.3 InChIKey
YVIVANDTNNUXRH-LEWHDHFNSA-N
4.4 Canonical SMILES
CC(CC(C=C(C)C(=O)O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C
4.5 Isomeric SMILES
C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
