Mrv1652305152108272D
51 54 0 0 1 0 999 V2000
3.4700 0.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8436 0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8936 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6925 -1.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9409 -2.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7355 -2.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8504 -2.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6731 -4.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9211 -5.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2957 -5.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7107 -6.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8606 -4.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1086 -5.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1808 -6.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5958 -6.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4769 -3.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0158 -4.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1756 -4.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2705 0.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9510 -1.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2033 -5.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0607 -5.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5784 -5.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8309 -7.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2981 -4.1396 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6629 -2.0039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5256 -4.1955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4978 -0.7398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2670 -2.0943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1001 -1.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7606 -4.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2982 -0.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7678 -3.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3245 -2.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1105 -3.9965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9246 -1.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5256 -1.7325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6405 -3.3785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0501 -2.7324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2341 -5.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7160 -7.9713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7129 -0.5758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6457 -5.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8714 -0.3461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9554 -3.6507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0659 -3.2790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4856 -4.2828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2016 -1.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2905 -3.8865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6973 -0.5401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2096 -1.2713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
12 8 1 0 0 0 0
13 9 2 0 0 0 0
14 10 1 0 0 0 0
15 11 2 0 0 0 0
16 6 1 0 0 0 0
19 1 1 0 0 0 0
19 2 1 0 0 0 0
20 3 1 0 0 0 0
20 4 1 0 0 0 0
21 8 2 0 0 0 0
21 9 1 0 0 0 0
21 17 1 0 0 0 0
22 10 2 0 0 0 0
22 11 1 0 0 0 0
22 18 1 0 0 0 0
23 12 2 0 0 0 0
23 13 1 0 0 0 0
24 14 2 0 0 0 0
24 15 1 0 0 0 0
25 17 1 1 0 0 0
26 7 1 0 0 0 0
27 18 1 1 0 0 0
28 19 1 1 0 0 0
29 20 1 1 0 0 0
30 26 1 0 0 0 0
31 27 1 0 0 0 0
32 28 1 0 0 0 0
33 25 1 0 0 0 0
34 29 1 0 0 0 0
35 25 1 0 0 0 0
35 31 2 0 0 0 0
36 28 1 0 0 0 0
36 30 2 0 0 0 0
37 29 1 0 0 0 0
37 32 2 0 0 0 0
38 5 1 0 0 0 0
38 27 1 0 0 0 0
38 34 1 0 0 0 0
39 16 1 0 0 0 0
39 26 1 0 0 0 0
39 33 1 0 0 0 0
40 23 1 0 0 0 0
41 24 1 0 0 0 0
30 42 1 4 0 0 0
31 43 1 4 0 0 0
32 44 1 4 0 0 0
45 33 2 0 0 0 0
46 34 2 0 0 0 0
25 47 1 6 0 0 0
26 48 1 6 0 0 0
27 49 1 6 0 0 0
28 50 1 6 0 0 0
29 51 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0015654
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12CCCN1C(=O)[C@]([H])(CC1=CC=C(O)C=C1)N=C(O)[C@]([H])(CC1=CC=C(O)C=C1)N(C)C(=O)[C@@]([H])(N=C(O)[C@@]([H])(N=C2O)C(C)C)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C34H45N5O7/c1-19(2)28-32(44)37-29(20(3)4)34(46)38(5)27(18-22-10-14-24(41)15-11-22)31(43)35-25(17-21-8-12-23(40)13-9-21)33(45)39-16-6-7-26(39)30(42)36-28/h8-15,19-20,25-29,40-41H,6-7,16-18H2,1-5H3,(H,35,43)(H,36,42)(H,37,44)/t25-,26-,27-,28-,29-/m0/s1
> <INCHI_KEY>
VADXJHCQZHEEOX-ZIUUJSQJSA-N
> <FORMULA>
C34H45N5O7
> <MOLECULAR_WEIGHT>
635.762
> <EXACT_MASS>
635.331898809
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
91
> <JCHEM_AVERAGE_POLARIZABILITY>
66.88420932118956
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6S,9S,12S,17aS)-1,4,10-trihydroxy-9,12-bis[(4-hydroxyphenyl)methyl]-8-methyl-3,6-bis(propan-2-yl)-3H,6H,7H,8H,9H,12H,13H,15H,16H,17H,17aH-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecane-7,13-dione
> <ALOGPS_LOGP>
2.78
> <JCHEM_LOGP>
3.190171171704472
> <ALOGPS_LOGS>
-4.31
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
4.068834788593147
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.2620098223162124
> <JCHEM_PKA_STRONGEST_BASIC>
5.415953200327699
> <JCHEM_POLAR_SURFACE_AREA>
178.85
> <JCHEM_REFRACTIVITY>
171.82890000000012
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.10e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,17aS)-1,4,10-trihydroxy-9,12-bis[(4-hydroxyphenyl)methyl]-3,6-diisopropyl-8-methyl-3H,6H,9H,12H,15H,16H,17H,17aH-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecane-7,13-dione
> <JCHEM_VEBER_RULE>
0
$$$$