Mrv1652305152110472D
46 51 0 0 1 0 999 V2000
3.3792 3.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2691 1.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2092 -4.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0753 -3.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6445 -3.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9858 -4.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9204 -0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9525 -0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5718 -1.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2720 -0.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5522 -0.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8559 1.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3740 -0.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9782 0.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1090 -2.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2092 -1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0825 -2.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5014 2.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2524 -3.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6527 -0.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9957 -0.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7580 -1.2990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6150 -1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7142 -1.9840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9320 -2.8733 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8095 -0.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9317 -1.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4549 -0.3928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1126 -1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8681 -0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8210 -3.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2226 -0.6949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6358 -0.4831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1935 -2.0908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3449 -1.5108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2348 -2.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7459 0.6348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1004 0.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4769 -0.8795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3327 0.4231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3004 -3.6115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0828 -3.8730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9649 -2.0977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1731 -2.6068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7550 -2.8155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6872 -0.0907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9 8 1 0 0 0 0
11 10 2 0 0 0 0
13 8 1 0 0 0 0
14 12 1 0 0 0 0
18 1 1 0 0 0 0
18 2 1 0 0 0 0
18 12 2 0 0 0 0
19 3 1 0 0 0 0
19 4 1 0 0 0 0
19 15 2 0 0 0 0
20 10 1 0 0 0 0
20 16 2 0 0 0 0
21 11 1 0 0 0 0
22 9 1 0 0 0 0
23 16 1 0 0 0 0
23 21 2 0 0 0 0
24 17 1 0 0 0 0
25 15 1 1 0 0 0
26 21 1 0 0 0 0
27 24 1 0 0 0 0
27 26 2 0 0 0 0
28 26 1 0 0 0 0
29 22 1 0 0 0 0
31 5 1 0 0 0 0
31 6 1 0 0 0 0
31 17 1 0 0 0 0
32 28 1 0 0 0 0
32 30 1 0 0 0 0
33 13 1 0 0 0 0
33 22 1 0 0 0 0
33 30 1 0 0 0 0
34 23 1 0 0 0 0
34 25 1 0 0 0 0
34 27 1 0 0 0 0
35 24 1 0 0 0 0
35 29 1 0 0 0 0
35 32 1 0 0 0 0
36 29 2 0 0 0 0
37 30 2 0 0 0 0
32 38 1 6 0 0 0
39 7 1 0 0 0 0
39 20 1 0 0 0 0
40 14 1 0 0 0 0
28 40 1 6 0 0 0
41 25 1 0 0 0 0
42 31 1 0 0 0 0
42 41 1 0 0 0 0
22 43 1 6 0 0 0
24 44 1 6 0 0 0
25 45 1 1 0 0 0
28 46 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0018627
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12CCCN1C(=O)[C@@]1(O)N(C2=O)[C@@]2([H])CC(C)(C)OO[C@]([H])(C=C(C)C)N3C4=C(C=CC(OC)=C4)C(=C23)[C@]1([H])OCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C32H41N3O7/c1-18(2)12-14-40-28-26-21-11-10-20(39-7)16-23(21)34-25(15-19(3)4)41-42-31(5,6)17-24(27(26)34)35-29(36)22-9-8-13-33(22)30(37)32(28,35)38/h10-12,15-16,22,24-25,28,38H,8-9,13-14,17H2,1-7H3/t22-,24-,25+,28-,32+/m0/s1
> <INCHI_KEY>
ACGHJVZDNQZJOV-BMOJZYMJSA-N
> <FORMULA>
C32H41N3O7
> <MOLECULAR_WEIGHT>
579.694
> <EXACT_MASS>
579.294450672
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
83
> <JCHEM_AVERAGE_POLARIZABILITY>
63.86510727815048
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(9R,14S,17S,23R,24S)-23-hydroxy-5-methoxy-12,12-dimethyl-24-[(3-methylbut-2-en-1-yl)oxy]-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0^{2,7}.0^{8,25}.0^{15,23}.0^{17,21}]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione
> <ALOGPS_LOGP>
3.03
> <JCHEM_LOGP>
4.433178663333333
> <ALOGPS_LOGS>
-3.86
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.810981517905557
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.125312516887636
> <JCHEM_PKA_STRONGEST_BASIC>
-4.025524065680118
> <JCHEM_POLAR_SURFACE_AREA>
102.70000000000002
> <JCHEM_REFRACTIVITY>
156.90160000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.01e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(9R,14S,17S,23R,24S)-23-hydroxy-5-methoxy-12,12-dimethyl-24-[(3-methylbut-2-en-1-yl)oxy]-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0^{2,7}.0^{8,25}.0^{15,23}.0^{17,21}]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione
> <JCHEM_VEBER_RULE>
0
$$$$