Mrv1652305152103222D
32 35 0 0 1 0 999 V2000
4.0825 0.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7372 0.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7756 0.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5818 -0.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2086 -1.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4959 -0.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7998 0.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9797 0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5724 1.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7646 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2254 -0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3197 -1.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8733 -1.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9970 -0.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4458 -1.6231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8290 -0.8384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1321 -0.2664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6442 -0.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8241 -0.8418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6778 -2.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6710 -0.1693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4919 -0.0867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1217 0.4462 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2153 1.5093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6421 -0.9782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7401 -2.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5062 -0.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6915 -2.4107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3735 -0.2185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5448 -0.9807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3120 -0.1765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8732 -0.3793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0 0 0 0
6 5 1 0 0 0 0
8 7 1 0 0 0 0
10 9 1 0 0 0 0
14 3 2 0 0 0 0
14 11 1 0 0 0 0
15 11 1 0 0 0 0
15 12 1 0 0 0 0
16 4 1 0 0 0 0
16 12 1 0 0 0 0
17 7 1 0 0 0 0
17 14 1 0 0 0 0
18 13 2 0 0 0 0
18 17 1 0 0 0 0
19 5 1 0 0 0 0
19 18 1 0 0 0 0
20 13 1 0 0 0 0
20 15 1 0 0 0 0
21 6 1 0 0 0 0
22 1 1 6 0 0 0
22 8 1 0 0 0 0
22 19 1 0 0 0 0
22 21 1 0 0 0 0
23 2 1 6 0 0 0
23 9 1 0 0 0 0
21 23 1 6 0 0 0
24 10 1 0 0 0 0
16 25 1 6 0 0 0
26 20 2 0 0 0 0
23 27 1 6 0 0 0
15 28 1 6 0 0 0
16 29 1 1 0 0 0
17 30 1 1 0 0 0
19 31 1 1 0 0 0
21 32 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0008542
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12CC[C@]([H])([C@@](C)(O)CCO)[C@@]1(C)CC[C@@]1([H])C2=CC(=O)[C@@]2([H])CC1=CC[C@]([H])(O)C2
> <INCHI_IDENTIFIER>
InChI=1S/C23H34O4/c1-22-8-7-17-14-3-4-16(25)12-15(11-14)20(26)13-18(17)19(22)5-6-21(22)23(2,27)9-10-24/h3,13,15-17,19,21,24-25,27H,4-12H2,1-2H3/t15-,16-,17+,19-,21-,22-,23-/m0/s1
> <INCHI_KEY>
BPJRZPAHXODCEI-LKVXINCTSA-N
> <FORMULA>
C23H34O4
> <MOLECULAR_WEIGHT>
374.521
> <EXACT_MASS>
374.245709575
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
61
> <JCHEM_AVERAGE_POLARIZABILITY>
43.19456853142624
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2R,5S,6S,9R,13S,15S)-6-[(2S)-2,4-dihydroxybutan-2-yl]-15-hydroxy-5-methyltetracyclo[11.4.1.0^{2,10}.0^{5,9}]octadeca-1(17),10-dien-12-one
> <ALOGPS_LOGP>
2.53
> <JCHEM_LOGP>
1.8429207583333334
> <ALOGPS_LOGS>
-4.03
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.236940461393633
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.553408050481202
> <JCHEM_PKA_STRONGEST_BASIC>
-2.4132555777073392
> <JCHEM_POLAR_SURFACE_AREA>
77.76
> <JCHEM_REFRACTIVITY>
107.45199999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.51e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,6S,9R,13S,15S)-6-[(2S)-2,4-dihydroxybutan-2-yl]-15-hydroxy-5-methyltetracyclo[11.4.1.0^{2,10}.0^{5,9}]octadeca-1(17),10-dien-12-one
> <JCHEM_VEBER_RULE>
0
$$$$