3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
82 85 0 1 0 0 0 0 0999 V2000
-2.2461 3.4520 -0.3754 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6872 -1.5345 -0.2787 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2169 -0.5149 -2.6592 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5775 -2.0202 -1.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8061 0.1888 -0.1172 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2927 1.3004 0.0168 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0359 1.0269 -0.5397 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2459 -1.2125 0.6929 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5850 0.6883 0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3355 -0.1345 1.0609 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9542 -0.5601 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4671 2.3476 0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3220 -0.8426 -1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9305 2.2810 0.3650 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0530 -1.4191 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1953 0.4245 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4148 1.5545 1.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7212 0.9474 1.9702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8784 -2.2777 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1144 -0.5564 1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6937 2.0013 -1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3966 0.3448 -0.4342 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7316 -0.7589 -1.0063 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6156 -1.7014 -1.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8246 -1.9853 1.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4055 1.2223 0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4403 1.3865 -1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5628 1.2905 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4168 -0.8614 -1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9347 0.6195 -0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1929 0.1444 0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4933 -1.1045 1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6201 -2.2209 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7409 -1.5158 2.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9162 1.3431 -1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0677 -0.6572 1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0377 3.3519 0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4395 2.0752 1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2522 -0.4006 -2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0123 -1.6846 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6081 2.2320 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5853 -1.6687 -1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8658 -2.3657 -0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6376 2.4972 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8192 1.8287 2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4342 1.7488 2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5223 0.4966 2.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1306 -2.9987 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5918 -2.8819 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7805 -1.4098 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2197 -0.9610 1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5964 0.0888 1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1483 2.4704 -1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1642 1.3138 -2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4184 2.8033 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5468 -0.0244 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2517 -0.3736 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0458 -2.5365 -2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9176 -1.1941 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6997 -2.3831 2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1773 -2.8371 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2725 -1.3571 2.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1102 1.4693 -0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9546 0.6496 1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0997 2.1689 0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0792 1.6850 -1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1558 2.3123 -0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5455 0.9388 -1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5541 2.1608 -0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4486 1.6811 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1425 4.2121 0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0249 -2.2231 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7011 1.3680 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0295 -0.1459 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2210 -1.2975 -3.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1316 0.9175 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8735 -2.9934 0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6104 -2.6818 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5072 -1.9481 -0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0233 -2.2841 2.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7534 -1.9165 2.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6375 -0.6698 3.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 71 1 0 0 0 0
2 23 1 0 0 0 0
2 72 1 0 0 0 0
3 29 1 0 0 0 0
3 75 1 0 0 0 0
4 29 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 21 1 0 0 0 0
7 14 1 0 0 0 0
7 22 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
8 25 1 0 0 0 0
9 11 2 0 0 0 0
9 17 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 23 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 24 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
22 56 1 0 0 0 0
23 24 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 30 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
30 31 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 32 2 0 0 0 0
31 76 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R)-2-[(3S,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
4.2 InChI
InChI=1S/C30H48O4/c1-18(2)9-8-10-19(26(33)34)25-22(31)17-30(7)21-11-12-23-27(3,4)24(32)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,19,22-25,31-32H,8,10-17H2,1-7H3,(H,33,34)/t19-,22-,23?,24+,25+,28-,29-,30+/m1/s1
4.3 InChIKey
LPHOGVFYEBRXSC-LUXVNGTFSA-N
4.4 Canonical SMILES
CC(=CCCC(C1C(CC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)O)C(=O)O)C
4.5 Isomeric SMILES
CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)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)
