3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
61 65 0 1 0 0 0 0 0999 V2000
-0.5692 -3.1359 0.0563 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5663 2.0572 1.0182 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0746 1.7315 -0.7522 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7228 1.1208 0.7332 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3128 -1.7302 0.2026 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1369 -1.4684 -0.3182 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4350 0.0464 -0.4967 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4197 -0.9169 -0.5743 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9195 0.3426 -0.9420 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9177 -0.3634 0.0286 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3826 0.7430 -1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8265 -0.1153 -1.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0203 0.0234 0.5190 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1953 -2.1706 0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5209 -1.3807 1.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6291 -1.8668 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9299 -0.8137 1.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2271 1.8691 -0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5103 -1.8456 -1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9605 0.2904 1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1827 -0.1693 -2.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2597 2.5113 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2138 1.7957 1.3862 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3902 0.5639 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6767 1.4499 -0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4848 0.3439 0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5675 1.0878 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2064 -1.9492 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3109 0.4962 0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9301 -0.2646 -0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8122 1.0957 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0461 1.6565 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5674 0.5186 -2.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5068 -0.8228 -2.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3634 0.8912 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0549 -3.2570 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0693 -1.8937 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1793 -0.6077 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4088 -2.2436 2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3179 -2.3238 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8356 -2.3593 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6568 -1.6344 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0590 -0.2177 2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5092 2.4122 -1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2074 2.0322 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0332 -2.4153 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2640 -1.2911 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0698 -2.5649 -1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0212 0.1150 1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7543 -0.1904 2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2479 -0.0953 -2.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8913 -1.2133 -2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6474 0.4202 -3.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5611 3.5600 0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2505 2.5154 0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0859 2.2010 2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0340 -3.6201 0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1172 2.3885 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5382 0.9767 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6097 -0.2488 1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6933 3.0211 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 57 1 0 0 0 0
2 23 1 0 0 0 0
2 61 1 0 0 0 0
3 25 1 0 0 0 0
3 27 1 0 0 0 0
4 27 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 29 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 21 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 24 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 23 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 23 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 27 1 0 0 0 0
26 60 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
4.2 InChI
InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1
4.3 InChIKey
XZTUSOXSLKTKJQ-CESUGQOBSA-N
4.4 Canonical SMILES
CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O
4.5 Isomeric SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O
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)
