3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
-0.7068 -1.7755 -1.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9941 2.1041 -1.5127 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4187 -1.3596 -2.4147 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2167 -0.5699 -1.3791 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6840 -0.6367 0.8318 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3087 0.0842 0.4739 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3339 1.0973 -0.1709 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0470 1.1185 0.5031 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6807 -0.3103 0.4067 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1054 -0.3629 1.0832 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5694 0.3895 -0.3774 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7215 -1.3346 0.3311 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0271 0.7219 0.4325 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7071 -1.4179 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9699 2.1998 -0.0917 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1403 2.3943 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5871 1.9328 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3938 2.1275 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7899 -1.7539 0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5805 0.3600 1.9783 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4786 0.3488 -0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8836 -0.1894 0.1268 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0120 -0.1028 2.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1953 -2.0961 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1247 -1.0316 -1.0608 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0595 0.1704 -0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7745 -1.7135 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3778 -0.3944 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1835 0.7944 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9114 1.3761 1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8173 -0.5297 -0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4059 0.0179 -1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3056 -2.0705 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9487 0.7821 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1194 -2.3987 0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6426 -1.3845 2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5656 3.1920 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7942 3.0610 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0728 2.9455 0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2515 2.3859 0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9318 2.2566 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3787 2.4817 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0377 2.8230 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1572 -2.5522 1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7005 -1.7716 1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2416 -0.3971 2.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6680 0.3456 2.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0528 1.3323 2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6558 0.3651 -1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1942 1.0941 -1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1219 0.2123 1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0122 -0.0596 3.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5166 0.8388 2.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4719 -0.9049 3.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7004 -3.0699 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3132 -2.2160 -1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0710 -1.0200 -0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3514 -2.6803 -1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8240 1.1914 -1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8552 -0.2181 -1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1857 1.2557 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2707 -2.0036 1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2729 -2.1617 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7516 -2.2014 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8438 -2.2342 -2.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0879 -0.9220 -1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 58 1 0 0 0 0
2 15 1 0 0 0 0
2 59 1 0 0 0 0
3 25 1 0 0 0 0
3 65 1 0 0 0 0
4 28 1 0 0 0 0
4 66 1 0 0 0 0
5 28 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 23 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 18 1 0 0 0 0
13 21 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 24 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 25 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 26 1 0 0 0 0
22 27 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
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 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 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3R)-3-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-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]butanoic acid
4.2 InChI
InChI=1S/C23H38O5/c1-12(8-20(27)28)15-4-5-16-21-17(11-19(26)23(15,16)3)22(2)7-6-14(24)9-13(22)10-18(21)25/h12-19,21,24-26H,4-11H2,1-3H3,(H,27,28)/t12-,13+,14-,15-,16+,17+,18-,19+,21+,22+,23-/m1/s1
4.3 InChIKey
SHUYNJFEXPRUGR-RTCCEZQESA-N
4.4 Canonical SMILES
CC(CC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
4.5 Isomeric SMILES
C[C@H](CC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[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)
