Mrv1652305152111022D
38 41 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
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
2.1245 -0.4595 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
2.8073 0.0035 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
2.3538 -1.2520 0.0000 C 0 0 2 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
4.5511 0.4183 0.0000 C 0 0 0 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 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
4.0193 1.0490 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
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
5.0829 -0.2124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5193 0.2232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0 0 0 0
9 7 1 0 0 0 0
13 12 1 0 0 0 0
14 11 1 0 0 0 0
15 10 1 0 0 0 0
19 1 1 6 0 0 0
19 8 1 0 0 0 0
20 9 2 0 0 0 0
20 17 1 0 0 0 0
20 18 1 0 0 0 0
21 10 1 0 0 0 0
21 19 1 1 0 0 0
22 11 1 0 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 22 2 0 0 0 0
26 23 1 0 0 0 0
27 2 1 0 0 0 0
27 3 1 0 0 0 0
27 24 1 0 0 0 0
27 25 1 0 0 0 0
28 4 1 1 0 0 0
28 13 1 0 0 0 0
28 22 1 0 0 0 0
28 24 1 0 0 0 0
29 5 1 1 0 0 0
29 14 1 0 0 0 0
29 21 1 0 0 0 0
30 6 1 6 0 0 0
30 15 1 0 0 0 0
30 26 1 0 0 0 0
30 29 1 0 0 0 0
31 17 1 0 0 0 0
32 18 1 0 0 0 0
33 23 2 0 0 0 0
25 34 1 1 0 0 0
19 35 1 1 0 0 0
21 36 1 6 0 0 0
24 37 1 6 0 0 0
25 38 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0018894
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](C)(CCC=C(CO)CO)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)C(C)(C)[C@]1([H])CC3=O
> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-19(8-7-9-20(17-31)18-32)21-10-15-30(6)26-22(11-14-29(21,30)5)28(4)13-12-25(34)27(2,3)24(28)16-23(26)33/h9,19,21,24-25,31-32,34H,7-8,10-18H2,1-6H3/t19-,21-,24+,25+,28-,29-,30+/m1/s1
> <INCHI_KEY>
SFOQBXHAGFVBPZ-ISSSRCBTSA-N
> <FORMULA>
C30H48O4
> <MOLECULAR_WEIGHT>
472.71
> <EXACT_MASS>
472.355260026
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
82
> <JCHEM_AVERAGE_POLARIZABILITY>
57.077805347359416
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5S,7R,11R,14R,15R)-5-hydroxy-14-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-9-one
> <ALOGPS_LOGP>
5.23
> <ALOGPS_LOGS>
-5.11
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.486134828982259
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.796175823344413
> <JCHEM_PKA_STRONGEST_BASIC>
-0.7785519487579805
> <JCHEM_POLAR_SURFACE_AREA>
77.76
> <JCHEM_REFRACTIVITY>
138.7873
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.69e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7R,11R,14R,15R)-5-hydroxy-14-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-9-one
> <JCHEM_VEBER_RULE>
0
$$$$