Mrv1652305152106222D
41 44 0 0 1 0 999 V2000
2.1583 -2.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4231 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4206 0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3344 -1.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8185 -2.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6563 0.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2996 1.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5238 -2.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0302 -1.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2934 -2.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5223 -1.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9587 -1.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1465 -1.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7102 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1245 -0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3632 0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4215 -1.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0979 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8474 -1.9033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6043 -1.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8026 -0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3538 -1.2520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5511 0.4183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8950 -0.0672 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2390 -0.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8073 0.0035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2708 -0.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7071 0.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6147 -0.8432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1784 -1.2788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4587 -0.5029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7324 -0.6877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4088 -0.1493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0511 -0.4075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8341 0.8280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0193 1.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3411 -2.5547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5436 -1.0965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8314 1.1942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0829 -0.2124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0848 0.4017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9 8 1 0 0 0 0
10 8 1 0 0 0 0
13 12 1 0 0 0 0
14 11 1 0 0 0 0
19 1 1 6 0 0 0
19 9 1 0 0 0 0
20 10 2 0 0 0 0
20 17 1 0 0 0 0
20 18 1 0 0 0 0
21 11 1 0 0 0 0
22 15 1 0 0 0 0
22 19 1 1 0 0 0
23 16 1 0 0 0 0
24 16 1 0 0 0 0
25 12 1 0 0 0 0
26 15 1 0 0 0 0
27 21 2 0 0 0 0
27 23 1 0 0 0 0
28 2 1 0 0 0 0
28 3 1 0 0 0 0
28 24 1 0 0 0 0
28 25 1 0 0 0 0
29 4 1 1 0 0 0
29 13 1 0 0 0 0
29 21 1 0 0 0 0
29 24 1 0 0 0 0
30 5 1 1 0 0 0
30 14 1 0 0 0 0
30 22 1 0 0 0 0
31 6 1 6 0 0 0
31 26 1 0 0 0 0
31 27 1 0 0 0 0
31 30 1 0 0 0 0
32 17 1 0 0 0 0
33 18 1 0 0 0 0
34 25 2 0 0 0 0
26 35 1 6 0 0 0
36 7 1 0 0 0 0
23 36 1 6 0 0 0
19 37 1 1 0 0 0
22 38 1 6 0 0 0
23 39 1 1 0 0 0
24 40 1 6 0 0 0
26 41 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0012991
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](C)(CCC=C(CO)CO)[C@@]1([H])C[C@]([H])(O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])C[C@@]3([H])OC
> <INCHI_IDENTIFIER>
InChI=1S/C31H50O5/c1-19(9-8-10-20(17-32)18-33)22-15-26(35)31(6)27-21(11-14-30(22,31)5)29(4)13-12-25(34)28(2,3)24(29)16-23(27)36-7/h10,19,22-24,26,32-33,35H,8-9,11-18H2,1-7H3/t19-,22-,23-,24+,26+,29-,30-,31+/m1/s1
> <INCHI_KEY>
SQJBJGSQYVYNPM-LROVZANASA-N
> <FORMULA>
C31H50O5
> <MOLECULAR_WEIGHT>
502.736
> <EXACT_MASS>
502.36582471
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
86
> <JCHEM_AVERAGE_POLARIZABILITY>
60.035011770457515
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,7R,9R,11R,12S,14R,15R)-12-hydroxy-14-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-one
> <ALOGPS_LOGP>
4.88
> <JCHEM_LOGP>
3.8901622829999996
> <ALOGPS_LOGS>
-5.16
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.961769735922715
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.396459198381674
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7562798237040758
> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001
> <JCHEM_REFRACTIVITY>
145.05399999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.52e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,7R,9R,11R,12S,14R,15R)-12-hydroxy-14-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-one
> <JCHEM_VEBER_RULE>
0
$$$$