3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
74 77 0 1 0 0 0 0 0999 V2000
-6.5819 -2.6935 2.1459 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8841 0.4443 1.4417 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0524 -2.0769 0.0650 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0216 -1.2672 0.8489 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0613 0.2598 -0.5533 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5127 0.5243 -0.5949 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4370 1.0312 0.5331 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8895 1.2129 0.0784 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4348 -0.1655 -0.4176 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9427 -0.0764 -0.8646 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8312 0.5125 0.1739 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0184 -0.8580 -1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7968 0.5252 0.3026 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4933 -0.8132 -1.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6824 2.2280 1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7605 1.7846 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8003 1.8294 0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2324 1.8627 0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5328 -1.4661 -1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4422 1.4623 -1.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0940 0.3611 -0.6620 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9743 -0.4573 1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0978 0.8142 -2.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6736 -2.4234 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5267 -1.8072 1.0328 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3781 0.3571 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0270 -0.9311 -1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6586 0.2713 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9112 0.3391 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3925 0.2926 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9173 -1.0770 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4530 0.2740 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9135 1.9357 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3920 -0.8374 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8060 -0.3129 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4669 -1.2781 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9225 -1.5724 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8061 0.7298 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8067 -1.8448 -1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5657 -0.2835 -2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8809 3.1397 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9568 2.4262 2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6497 1.1785 2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4168 2.7926 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3572 2.6345 0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2432 1.6815 1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8174 2.2140 1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3532 2.6286 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9421 -1.9432 -2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5327 -1.3223 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0204 2.4421 -1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1744 1.0376 -2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4243 1.6480 -2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1832 1.2026 -1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6541 -0.0227 2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0320 -0.6178 2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6192 0.3604 -2.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1563 0.9486 -2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6726 1.8126 -1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1348 -3.3602 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6910 -2.7098 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5525 -1.6805 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3470 -0.4799 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4202 1.2706 0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3774 -0.8126 -2.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6950 -1.7825 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9814 -1.2130 -1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1399 -2.2776 2.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7268 -0.6739 -1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6926 1.0919 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9761 0.1544 -1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0498 0.7393 -0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3850 0.9027 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4169 -2.9571 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 68 1 0 0 0 0
2 29 2 0 0 0 0
3 31 1 0 0 0 0
3 74 1 0 0 0 0
4 31 2 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
5 71 1 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 15 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 34 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 21 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 18 1 0 0 0 0
13 22 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 24 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
21 54 1 0 0 0 0
22 25 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 25 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
26 28 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 29 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 72 1 0 0 0 0
30 73 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
4.2 InChI
InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1
4.3 InChIKey
XBSQTYHEGZTYJE-OETIFKLTSA-N
4.4 Canonical SMILES
CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
4.5 Isomeric SMILES
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)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)
