Mrv1652305142122572D
35 38 0 0 1 0 999 V2000
4.6263 -3.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9119 -2.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3408 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3198 1.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8411 2.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3408 -1.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3408 -2.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6263 -1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7189 -0.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5439 -0.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9119 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3968 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5439 1.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3509 1.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6263 -3.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6263 -0.6674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1355 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7189 1.4084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3509 1.0799 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1272 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1355 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3509 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1272 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1355 2.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9119 -0.2549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0960 -1.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7920 2.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5763 -1.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1340 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4032 -1.3456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3408 -1.0799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0346 0.6462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4337 1.3349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3650 0.3157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4681 0.3401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
8 6 1 0 0 0 0
10 9 1 0 0 0 0
12 11 1 0 0 0 0
15 1 1 0 0 0 0
15 2 1 0 0 0 0
15 7 2 0 0 0 0
16 3 1 1 0 0 0
16 8 1 0 0 0 0
17 9 2 0 0 0 0
18 13 1 0 0 0 0
19 14 1 0 0 0 0
20 10 1 0 0 0 0
21 17 1 0 0 0 0
21 18 1 0 0 0 0
21 19 1 0 0 0 0
22 17 1 0 0 0 0
23 4 1 6 0 0 0
23 11 1 0 0 0 0
23 13 1 0 0 0 0
23 20 1 0 0 0 0
24 5 1 6 0 0 0
24 14 1 0 0 0 0
24 18 1 0 0 0 0
25 12 1 0 0 0 0
25 16 1 6 0 0 0
25 20 1 0 0 0 0
26 22 2 0 0 0 0
24 27 1 1 0 0 0
25 28 1 1 0 0 0
29 19 1 0 0 0 0
29 22 1 0 0 0 0
30 9 1 0 0 0 0
16 31 1 6 0 0 0
18 32 1 6 0 0 0
19 33 1 6 0 0 0
20 34 1 1 0 0 0
21 35 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0002707
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C1=C2/C(=O)O[C@@]3([H])C[C@@](C)(O)[C@@]([H])(C[C@@]4(C)CC[C@](O)([C@@]([H])(C)CCC=C(C)C)[C@]4([H])C1)[C@@]23[H]
> <INCHI_IDENTIFIER>
InChI=1S/C25H38O4/c1-15(2)7-6-8-16(3)25(28)12-11-23(4)13-18-21-17(9-10-20(23)25)22(26)29-19(21)14-24(18,5)27/h7,9,16,18-21,27-28H,6,8,10-14H2,1-5H3/b17-9+/t16-,18-,19-,20+,21+,23+,24+,25-/m0/s1
> <INCHI_KEY>
QQIDJUCXUQXXFU-MIOWFVLLSA-N
> <FORMULA>
C25H38O4
> <MOLECULAR_WEIGHT>
402.575
> <EXACT_MASS>
402.277009704
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
67
> <JCHEM_AVERAGE_POLARIZABILITY>
46.92041568919275
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,3R,6S,7R,13S,15R,16S)-6,15-dihydroxy-3,15-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[8.5.1.0^{3,7}.0^{13,16}]hexadec-9-en-11-one
> <ALOGPS_LOGP>
4.49
> <JCHEM_LOGP>
4.046569457999999
> <ALOGPS_LOGS>
-4.30
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.678332996117643
> <JCHEM_PKA_STRONGEST_BASIC>
0.09671925324105457
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
115.50720000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.03e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,7R,13S,15R,16S)-6,15-dihydroxy-3,15-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[8.5.1.0^{3,7}.0^{13,16}]hexadec-9-en-11-one
> <JCHEM_VEBER_RULE>
0
$$$$