Mrv1652305152118222D
36 39 0 0 1 0 999 V2000
4.9676 -2.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1743 -1.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4321 1.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6560 1.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9754 -1.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4291 -1.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8017 -0.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3876 -1.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7631 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5878 -1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1792 1.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3500 -1.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6361 1.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2331 0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8078 0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0119 0.2498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9081 -0.9256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3937 -0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8797 -0.0745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5764 0.3674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1271 0.2635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2120 -0.1586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2316 -0.9231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0847 -0.8736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0503 2.2093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0322 1.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6284 1.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9946 1.0778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4260 0.8306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0111 0.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2220 1.0475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7295 -0.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8207 0.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3336 0.6949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1492 -0.5612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4128 -0.3636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0 0 0 0
10 9 1 0 0 0 0
12 1 1 0 0 0 0
12 2 1 0 0 0 0
13 3 1 0 0 0 0
14 4 1 0 0 0 0
15 11 1 0 0 0 0
16 7 1 0 0 0 0
16 15 1 0 0 0 0
17 12 1 6 0 0 0
18 15 2 0 0 0 0
20 19 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
22 20 1 0 0 0 0
23 5 1 1 0 0 0
23 8 1 0 0 0 0
23 9 1 0 0 0 0
23 18 1 0 0 0 0
24 6 1 6 0 0 0
24 10 1 0 0 0 0
24 17 1 0 0 0 0
24 19 1 0 0 0 0
25 13 2 0 0 0 0
26 14 2 0 0 0 0
20 27 1 6 0 0 0
28 11 1 0 0 0 0
28 21 1 0 0 0 0
29 13 1 0 0 0 0
16 29 1 6 0 0 0
30 14 1 0 0 0 0
22 30 1 1 0 0 0
16 31 1 1 0 0 0
17 32 1 1 0 0 0
19 33 1 6 0 0 0
20 34 1 1 0 0 0
21 35 1 1 0 0 0
22 36 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0026719
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(O)[C@]([H])(OC(C)=O)[C@]([H])(C(C)C)[C@@]2(C)CC[C@]3(C)CC[C@]([H])(OC(C)=O)C4=C3[C@]([H])(OC4)[C@@]12[H]
> <INCHI_IDENTIFIER>
InChI=1S/C24H36O6/c1-12(2)17-22(30-14(4)26)20(27)19-21-18-15(11-28-21)16(29-13(3)25)7-8-23(18,5)9-10-24(17,19)6/h12,16-17,19-22,27H,7-11H2,1-6H3/t16-,17-,19+,20-,21-,22+,23-,24+/m0/s1
> <INCHI_KEY>
QKQWYCCVHVFKEM-WADRPXCBSA-N
> <FORMULA>
C24H36O6
> <MOLECULAR_WEIGHT>
420.546
> <EXACT_MASS>
420.251188879
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
66
> <JCHEM_AVERAGE_POLARIZABILITY>
46.59874411024789
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,2R,3S,4R,5R,6R,9R,12S)-4-(acetyloxy)-3-hydroxy-6,9-dimethyl-5-(propan-2-yl)-15-oxatetracyclo[7.6.1.0^{2,6}.0^{13,16}]hexadec-13(16)-en-12-yl acetate
> <ALOGPS_LOGP>
2.76
> <JCHEM_LOGP>
2.1601972733333326
> <ALOGPS_LOGS>
-4.46
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.810796863043862
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3189574521046152
> <JCHEM_POLAR_SURFACE_AREA>
82.06000000000002
> <JCHEM_REFRACTIVITY>
110.7572
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.46e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,4R,5R,6R,9R,12S)-4-(acetyloxy)-3-hydroxy-5-isopropyl-6,9-dimethyl-15-oxatetracyclo[7.6.1.0^{2,6}.0^{13,16}]hexadec-13(16)-en-12-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$