Mrv2104 11022300002D
36 40 0 0 1 0 999 V2000
3.8237 -0.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3226 -0.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9458 -1.3568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6051 -1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5944 -2.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7943 -2.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6626 -3.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1211 -1.9066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3863 -2.2817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1187 -1.0567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4493 -1.5389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3378 -0.7935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6589 -1.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3684 0.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7218 0.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1689 0.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7141 -0.4147 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1861 0.3443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6950 1.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0111 0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6593 0.0292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1496 0.6928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6109 -0.7944 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0653 -1.4829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3484 -0.4245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9952 -0.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8751 -1.7528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5220 -2.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4019 -3.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0488 -3.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9287 -4.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1618 -4.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5150 -4.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6350 -3.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2889 -1.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0508 0.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
3 2 1 0 0 0 0
3 4 1 1 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
8 6 1 0 0 0 0
8 9 1 1 0 0 0
10 8 1 0 0 0 0
10 11 1 1 0 0 0
10 12 1 0 0 0 0
12 13 1 1 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
17 16 1 0 0 0 0
10 17 1 0 0 0 0
17 2 1 6 0 0 0
17 18 1 0 0 0 0
18 19 1 6 0 0 0
18 20 1 0 0 0 0
21 20 1 0 0 0 0
21 22 1 6 0 0 0
23 21 1 0 0 0 0
23 3 1 0 0 0 0
23 24 1 6 0 0 0
23 25 1 0 0 0 0
21 25 1 0 0 0 0
25 26 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
29 34 1 0 0 0 0
28 35 2 0 0 0 0
25 36 1 6 0 0 0
M END
> <DATABASE_ID>
NP0332073
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](O)[C@@]3(O)[C@H](O)C(C)=C[C@]([H])(C4=O)[C@]1([H])[C@]2(C)COC(=O)C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C27H32O6/c1-14-10-18-20-19(25(20,4)13-33-24(31)17-8-6-5-7-9-17)11-16(3)26(23(18)30)12-15(2)22(29)27(26,32)21(14)28/h5-10,12,16,18-22,28-29,32H,11,13H2,1-4H3/t16-,18+,19-,20+,21-,22+,25-,26+,27+/m1/s1
> <INCHI_KEY>
MJUJXVVBGLXVKI-AWUIGRCASA-N
> <FORMULA>
C27H32O6
> <MOLECULAR_WEIGHT>
452.547
> <EXACT_MASS>
452.21988875
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
65
> <JCHEM_AVERAGE_POLARIZABILITY>
48.10844250213692
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
[(1S,4S,5S,6R,9S,10R,11R,12R,14R)-4,5,6-trihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-11-yl]methyl benzoate
> <JCHEM_LOGP>
2.787967875
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.782008960344191
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.145688016189442
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5321059582022722
> <JCHEM_POLAR_SURFACE_AREA>
104.06
> <JCHEM_REFRACTIVITY>
123.84889999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
[(1S,4S,5S,6R,9S,10R,11R,12R,14R)-4,5,6-trihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-11-yl]methyl benzoate
> <JCHEM_VEBER_RULE>
0
$$$$