3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
1.6078 -0.2769 -2.4588 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6515 2.5110 -1.3585 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9021 -3.4452 -0.5959 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5368 -2.6275 -1.1135 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3259 -0.5039 -0.9600 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1409 0.9889 -0.4348 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3506 0.6496 -0.5862 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1395 0.7770 0.7343 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7710 0.0101 0.6143 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3040 0.3006 0.8370 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5578 0.4431 0.2099 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0504 0.2444 -0.5451 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5626 -0.2485 1.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9467 -0.0425 1.9314 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8868 0.9467 -1.7849 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1884 1.4477 -1.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4020 1.1330 -1.6355 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6409 1.2074 -1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9716 -0.7221 1.8076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0971 2.1906 1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2170 -1.2000 -1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7205 0.7542 1.1414 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5164 1.6857 1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0888 -2.1334 1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8693 -2.1288 -0.0542 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0580 0.4061 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5435 0.0096 2.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1555 -1.0509 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4496 -1.3262 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2240 2.0149 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4067 -0.4016 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6857 -0.9978 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5518 -0.6306 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0677 0.6275 -0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7268 -1.2679 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0225 -0.1974 2.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1010 0.8708 2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3010 -0.8700 2.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4926 1.7524 -2.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0320 1.1112 -2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9483 2.5161 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8846 0.9229 -2.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1530 2.1711 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1851 0.6215 -1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4484 -0.7539 2.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9876 -0.3745 2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6181 2.2178 2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0777 2.5324 1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5616 2.9473 0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2576 -1.6354 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8234 -1.1947 -1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7609 1.8280 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1833 1.6802 2.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5795 1.9543 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9840 2.4976 1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5972 -2.7775 1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0991 -2.5825 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9048 -1.8142 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0507 -0.2444 -3.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8819 0.6209 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2224 1.0717 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6152 2.6328 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2060 -1.0222 2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8679 0.5377 3.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5008 -0.0374 3.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3220 -4.0230 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3606 -1.3062 -0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1055 -1.7232 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3757 -2.8143 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 59 1 0 0 0 0
2 17 1 0 0 0 0
2 62 1 0 0 0 0
3 25 1 0 0 0 0
3 66 1 0 0 0 0
4 29 1 0 0 0 0
4 69 1 0 0 0 0
5 29 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 31 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 23 1 0 0 0 0
11 18 1 0 0 0 0
11 22 1 0 0 0 0
11 33 1 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 18 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
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 24 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 25 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 25 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
26 28 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 29 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChI
InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1
4.3 InChIKey
DKPMWHFRUGMUKF-GDYCBZMLSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C
4.5 Isomeric SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)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)
