Mrv2104 01142306282D
28 29 0 0 0 0 999 V2000
-3.6704 2.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1401 3.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6098 3.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8919 4.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7044 4.8007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3616 5.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8313 5.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9936 5.8198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7296 4.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
2 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
3 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
17 23 1 0 0 0 0
23 24 2 0 0 0 0
14 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
M END
> <DATABASE_ID>
NP0332924
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCC1=CC2=C(C=CC(C)(CCC(O)C(C)(C)O)O2)C(OC(C)=O)=C1
> <INCHI_IDENTIFIER>
InChI=1/C23H34O5/c1-6-7-8-9-17-14-19(27-16(2)24)18-10-12-23(5,28-20(18)15-17)13-11-21(25)22(3,4)26/h10,12,14-15,21,25-26H,6-9,11,13H2,1-5H3
> <INCHI_KEY>
DHAGLXUEKQUEPE-UHFFFAOYNA-N
> <FORMULA>
C23H34O5
> <MOLECULAR_WEIGHT>
390.52
> <EXACT_MASS>
390.240624195
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
62
> <JCHEM_AVERAGE_POLARIZABILITY>
44.453006078450166
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(3,4-dihydroxy-4-methylpentyl)-2-methyl-7-pentyl-2H-chromen-5-yl acetate
> <JCHEM_LOGP>
4.3700554359999995
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.32330068903884
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.846032637339508
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0890931957911487
> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001
> <JCHEM_REFRACTIVITY>
111.1022
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxy-4-methylpentyl)-2-methyl-7-pentylchromen-5-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$