Mrv1652309062221082D
34 36 0 0 1 0 999 V2000
-1.7192 -2.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1672 -3.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3602 -3.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1918 -3.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1053 -2.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6573 -1.9866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7017 -2.4282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9566 -1.6436 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4717 -0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9566 -0.3087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2922 0.4450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2422 0.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2422 0.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4723 -0.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7413 -0.5636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3863 -0.0492 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2027 0.7551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4143 0.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8096 0.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2308 1.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4424 2.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2588 2.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8636 3.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6800 4.2155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6520 3.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2567 3.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8355 2.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1906 -0.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5485 -0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3735 -0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1906 -1.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3863 -1.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7413 -1.3886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5940 -2.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
8 7 1 6 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 6 0 0 0
10 12 1 1 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
15 10 1 6 0 0 0
15 16 1 0 0 0 0
16 17 1 1 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
20 27 1 0 0 0 0
16 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
15 33 1 0 0 0 0
8 33 1 0 0 0 0
33 34 1 6 0 0 0
M END
> <DATABASE_ID>
NP0236279
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C\C=C(\C)C(=O)O[C@@H]1C[C@@](O)(C(C)C)[C@@H]2[C@H](CC(C)=CC[C@@]12C)OC(=O)C1=CC=C(O)C(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C27H36O7/c1-7-17(5)24(30)34-22-14-27(32,15(2)3)23-21(12-16(4)10-11-26(22,23)6)33-25(31)18-8-9-19(28)20(29)13-18/h7-10,13,15,21-23,28-29,32H,11-12,14H2,1-6H3/b17-7-/t21-,22+,23+,26-,27+/m0/s1
> <INCHI_KEY>
OIVJYFMVWBPZSP-SICYCUDISA-N
> <FORMULA>
C27H36O7
> <MOLECULAR_WEIGHT>
472.578
> <EXACT_MASS>
472.246103499
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
70
> <JCHEM_AVERAGE_POLARIZABILITY>
52.01362801609871
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-1-{[(2Z)-2-methylbut-2-enoyl]oxy}-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 3,4-dihydroxybenzoate
> <JCHEM_LOGP>
5.159995004666667
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.160728198695498
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.557838417637887
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1578489912602734
> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002
> <JCHEM_REFRACTIVITY>
129.8592
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,3aS,4S,8aR)-3-hydroxy-3-isopropyl-6,8a-dimethyl-1-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3a,4,5,8-hexahydroazulen-4-yl 3,4-dihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$