Mrv1652309102223532D
28 31 0 0 1 0 999 V2000
3.3736 -5.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8417 -4.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0296 -4.7305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1220 -3.8094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5902 -3.1787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7781 -3.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2463 -2.6932 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4342 -2.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7182 -3.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2793 -3.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0976 -2.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9098 -2.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1827 -1.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9948 -1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5266 -1.9173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8069 -1.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3387 -1.7721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6190 -0.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4311 -0.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9629 -1.4816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3228 -0.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7875 -1.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0168 -2.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7927 -2.5812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3340 -2.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6826 -2.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8705 -2.4028 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4023 -3.0335 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
2 4 1 0 0 0 0
5 4 1 6 0 0 0
5 6 1 0 0 0 0
7 6 1 1 0 0 0
7 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
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
7 15 1 0 0 0 0
15 16 1 1 0 0 0
15 17 1 0 0 0 0
17 18 1 1 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 6 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 2 0 0 0 0
20 26 1 0 0 0 0
26 27 1 0 0 0 0
5 27 1 0 0 0 0
17 27 1 0 0 0 0
27 28 1 1 0 0 0
M END
> <DATABASE_ID>
NP0305797
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)OC(=O)C=C3[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C23H30O5/c1-13(24)27-18-11-15-20(2,3)17(25)8-9-21(15,4)14-7-10-22(5)16(23(14,18)6)12-19(26)28-22/h8-9,12,14-15,18H,7,10-11H2,1-6H3/t14-,15+,18-,21-,22-,23-/m1/s1
> <INCHI_KEY>
AJBUFFHLKFFHRG-BYJJUOQFSA-N
> <FORMULA>
C23H30O5
> <MOLECULAR_WEIGHT>
386.488
> <EXACT_MASS>
386.209324066
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
58
> <JCHEM_AVERAGE_POLARIZABILITY>
41.4843045969275
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,2R,7R,9R,10R,15R)-2,6,6,10,15-pentamethyl-5,13-dioxo-14-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl acetate
> <JCHEM_LOGP>
3.7074078786666664
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-5.041449507530564
> <JCHEM_POLAR_SURFACE_AREA>
69.67000000000002
> <JCHEM_REFRACTIVITY>
105.33059999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,7R,9R,10R,15R)-2,6,6,10,15-pentamethyl-5,13-dioxo-14-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$