Pallidol
Mrv1652304291919362D
36 41 0 0 1 0 999 V2000
1.9617 1.5327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3124 0.7859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9143 1.3501 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6369 0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4162 1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5715 2.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0403 0.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8850 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5091 -0.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1057 -0.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4816 0.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6630 0.0391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0137 -0.7077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0612 -0.5251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3385 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5592 -0.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4039 -1.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0649 0.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0904 0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5337 1.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8697 1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4938 0.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1639 -1.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9242 -1.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0269 -2.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3693 -2.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4720 -3.7995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6091 -2.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5063 -1.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8115 2.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0513 2.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9485 3.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6061 3.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5034 4.6245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3664 3.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4691 2.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 2 0 0 0 0
4 11 1 0 0 0 0
11 12 1 0 0 0 0
2 12 1 0 0 0 0
12 13 1 6 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
2 22 1 0 0 0 0
15 22 1 0 0 0 0
14 23 1 6 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
23 29 1 0 0 0 0
3 30 1 6 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 2 0 0 0 0
30 36 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0033695
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]12[C@@H](C3=C(O)C=C(O)C=C3[C@@]1([H])[C@@H](C1=C(O)C=C(O)C=C21)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)26-20(27(23)28)10-18(32)12-22(26)34/h1-12,23-24,27-34H/t23-,24-,27+,28+/m1/s1
> <INCHI_KEY>
YNVJOQCPHWKWSO-ZBVBGGFBSA-N
> <FORMULA>
C28H22O6
> <MOLECULAR_WEIGHT>
454.478
> <EXACT_MASS>
454.141638428
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
56
> <JCHEM_AVERAGE_POLARIZABILITY>
47.919042022307835
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,8R,9R,16R)-8,16-bis(4-hydroxyphenyl)tetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-2,4,6,10,12,14-hexaene-4,6,12,14-tetrol
> <ALOGPS_LOGP>
3.71
> <JCHEM_LOGP>
5.314154552
> <ALOGPS_LOGS>
-4.91
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.538122429430466
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.073665831234711
> <JCHEM_PKA_STRONGEST_BASIC>
-5.450553092421562
> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001
> <JCHEM_REFRACTIVITY>
127.942
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.64e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,8R,9R,16R)-8,16-bis(4-hydroxyphenyl)tetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-2,4,6,10,12,14-hexaene-4,6,12,14-tetrol
> <JCHEM_VEBER_RULE>
0
$$$$