3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
63 67 0 1 0 0 0 0 0999 V2000
1.8241 -1.4641 0.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6330 -1.2267 0.9703 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1336 0.4326 2.6168 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9665 -0.1661 -1.2594 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2366 0.4886 0.5624 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6089 -1.7790 0.4384 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4352 -0.5887 0.4406 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0045 -0.4557 -0.1322 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3882 0.5581 -0.0006 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6389 0.9473 0.0706 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8418 0.4039 0.6073 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4099 -1.0163 0.2466 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7356 1.9258 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6399 2.0516 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8454 0.9437 -0.9228 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0361 -1.9721 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1157 -0.6746 -1.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4464 -2.1357 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3879 0.0574 -2.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8241 1.4832 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7421 -1.1445 -1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0710 1.2247 1.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8184 0.6071 2.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1177 1.3523 -1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6514 -0.0307 -1.7927 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1558 0.4408 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1621 1.3559 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5792 -0.8200 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9103 -0.7987 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3318 -0.5438 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4854 0.4901 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6429 2.1015 1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3587 2.7338 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5028 2.0408 -1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0555 3.0407 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0265 1.9568 -1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4165 -2.7637 0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0462 -2.1513 -0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2617 -0.2563 -2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1838 -1.7339 -1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8478 -3.1097 0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4062 -2.1919 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1367 -0.6418 -2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1336 0.6979 -2.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4432 2.4909 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7910 1.4486 0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2510 -2.1034 -1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8275 -1.1537 -1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7848 0.4846 1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5287 2.2156 1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2182 1.1965 2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4797 1.6081 2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1798 -0.1162 2.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8520 2.1185 -1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2115 1.5609 -2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7381 -0.1258 -2.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5859 -2.3309 0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3099 -0.6173 0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5321 2.0774 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8097 1.8831 1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5364 1.3116 2.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0974 -1.7193 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5171 0.5333 -1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 57 1 0 0 0 0
2 12 1 0 0 0 0
2 58 1 0 0 0 0
3 23 1 0 0 0 0
3 61 1 0 0 0 0
4 25 1 0 0 0 0
4 63 1 0 0 0 0
5 27 1 0 0 0 0
5 29 1 0 0 0 0
6 29 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 23 1 0 0 0 0
12 18 1 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 26 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 24 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 25 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 29 1 0 0 0 0
28 62 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
4.2 InChI
InChI=1S/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,2-9,11-13H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1
4.3 InChIKey
ZNDMLUUNNNHNKC-HZXDTFASSA-N
4.4 Canonical SMILES
CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)CO)O
4.5 Isomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)CO)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)
