Mrv1652305152118052D
34 36 0 0 1 0 999 V2000
-1.8114 4.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8607 0.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9261 0.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4901 -1.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7070 2.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5316 2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1393 -1.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2724 3.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9662 2.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5293 -0.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3147 -1.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0109 0.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8196 -0.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9868 4.1592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6209 -0.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5522 3.4580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8355 0.7045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7908 2.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2701 0.0033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5229 -1.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0947 0.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8801 -0.7237 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0555 -0.7495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5968 4.8862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9422 2.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1808 2.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7195 -2.1807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1673 -1.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7591 -1.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2254 1.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3768 3.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1622 4.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6601 0.7303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7047 -0.6979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 6 1 4 0 0 0
8 5 2 0 0 0 0
9 6 2 0 0 0 0
10 7 1 0 0 0 0
11 7 1 0 0 0 0
14 1 1 0 0 0 0
15 12 2 0 0 0 0
15 13 1 0 0 0 0
16 8 1 0 0 0 0
16 14 1 0 0 0 0
17 12 1 0 0 0 0
9 18 1 4 0 0 0
19 17 1 0 0 0 0
21 2 1 0 0 0 0
21 3 1 0 0 0 0
21 10 1 0 0 0 0
21 19 1 0 0 0 0
22 4 1 1 0 0 0
22 11 1 0 0 0 0
22 19 1 0 0 0 0
23 15 1 0 0 0 0
23 20 1 0 0 0 0
23 22 1 0 0 0 0
14 24 1 6 0 0 0
16 25 1 1 0 0 0
26 18 2 0 0 0 0
27 20 2 0 0 0 0
23 28 1 6 0 0 0
29 13 1 0 0 0 0
29 20 1 0 0 0 0
17 30 1 1 0 0 0
30 18 1 0 0 0 0
14 31 1 6 0 0 0
16 32 1 1 0 0 0
17 33 1 6 0 0 0
19 34 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0026450
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](C)(O)[C@@]([H])(O)C=CC=CC(=O)O[C@]1([H])C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@]12[H]
> <INCHI_IDENTIFIER>
InChI=1S/C23H32O7/c1-14(24)16(25)8-5-6-9-18(26)30-17-12-15-13-29-20(27)23(15,28)22(4)11-7-10-21(2,3)19(17)22/h5-6,8-9,12,14,16-17,19,24-25,28H,7,10-11,13H2,1-4H3/t14-,16+,17-,19+,22+,23+/m1/s1
> <INCHI_KEY>
AVBLSPPEZPLINV-GIUIKPSISA-N
> <FORMULA>
C23H32O7
> <MOLECULAR_WEIGHT>
420.502
> <EXACT_MASS>
420.21480337
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
62
> <JCHEM_AVERAGE_POLARIZABILITY>
44.526360241408725
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-1H,3H,5H,5aH,6H,7H,8H,9H,9aH,9bH-naphtho[1,2-c]furan-5-yl (6S,7R)-6,7-dihydroxyocta-2,4-dienoate
> <ALOGPS_LOGP>
2.31
> <JCHEM_LOGP>
2.1475553873333317
> <ALOGPS_LOGS>
-3.45
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.745140887721888
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.44301016598953
> <JCHEM_PKA_STRONGEST_BASIC>
-3.034380622792873
> <JCHEM_POLAR_SURFACE_AREA>
113.29
> <JCHEM_REFRACTIVITY>
112.15459999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.49e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3H,5H,5aH,7H,8H,9H-naphtho[1,2-c]furan-5-yl (6S,7R)-6,7-dihydroxyocta-2,4-dienoate
> <JCHEM_VEBER_RULE>
0
$$$$