Mrv1652306172222002D
39 42 0 0 1 0 999 V2000
0.1616 4.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3377 3.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8218 4.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9665 3.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1278 2.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8106 2.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4729 4.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9620 3.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5256 3.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1498 3.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7135 3.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7104 1.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3665 1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6137 4.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1493 3.9658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8983 2.1297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2423 2.6152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3571 3.3145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4620 2.5654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8059 3.0509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5544 1.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2901 4.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1201 5.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2741 2.4202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6180 2.9057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1817 3.3413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7965 5.0428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0544 2.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0226 1.0135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6010 3.6273 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.9373 5.4684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8092 6.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6556 4.6172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0862 2.2749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5226 1.8393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4531 3.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6596 1.7644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9938 3.1961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1077 1.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
7 4 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
15 1 1 1 0 0 0
15 4 1 0 0 0 0
16 12 1 0 0 0 0
16 13 1 0 0 0 0
17 8 1 0 0 0 0
17 12 1 0 0 0 0
18 5 1 0 0 0 0
18 15 1 6 0 0 0
19 6 1 0 0 0 0
20 9 1 0 0 0 0
21 13 1 0 0 0 0
22 7 1 0 0 0 0
23 14 1 0 0 0 0
24 19 1 0 0 0 0
24 20 1 0 0 0 0
24 21 1 0 0 0 0
25 2 1 6 0 0 0
25 10 1 0 0 0 0
25 16 1 0 0 0 0
25 20 1 0 0 0 0
26 3 1 6 0 0 0
26 11 1 0 0 0 0
26 18 1 0 0 0 0
26 19 1 0 0 0 0
27 14 1 4 0 0 0
27 22 2 0 0 0 0
17 28 1 1 0 0 0
29 21 2 0 0 0 0
30 22 1 0 0 0 0
31 23 2 0 0 0 0
32 23 1 0 0 0 0
15 33 1 6 0 0 0
16 34 1 6 0 0 0
17 35 1 6 0 0 0
18 36 1 1 0 0 0
19 37 1 1 0 0 0
20 38 1 1 0 0 0
24 39 1 6 0 0 0
M CHG 1 30 -1
M END
> <DATABASE_ID>
MMDBc0055624
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](C)(CCC([O-])=NCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C(=O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C26H41NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-20,24,28H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16+,17-,18-,19+,20+,24+,25+,26-/m1/s1
> <INCHI_KEY>
MOZIKWXTNVWDAB-JPNWVCBHSA-M
> <FORMULA>
C26H40NO5
> <MOLECULAR_WEIGHT>
446.609
> <EXACT_MASS>
446.291196972
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
72
> <JCHEM_AVERAGE_POLARIZABILITY>
50.98422118598657
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R)-N-(carboxymethyl)-4-[(1S,2S,5R,7S,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanecarboximidate
> <JCHEM_LOGP>
3.711862291368556
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
5.930114524168359
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8368611382942066
> <JCHEM_PKA_STRONGEST_BASIC>
1.8798377355759277
> <JCHEM_POLAR_SURFACE_AREA>
110.02
> <JCHEM_REFRACTIVITY>
132.22409999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-N-(carboxymethyl)-4-[(1S,2S,5R,7S,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanecarboximidate
> <JCHEM_VEBER_RULE>
0
$$$$