Mrv1652304242322032D
35 39 0 0 1 0 999 V2000
0.4083 0.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9186 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7351 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3167 1.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5868 1.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6229 2.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5517 0.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3682 0.1768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9555 0.6016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1106 1.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8281 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5682 0.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2539 -0.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6227 1.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0620 -0.5893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2662 -2.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3889 -1.1196 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2054 -1.0018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6951 -0.3536 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1848 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4910 1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7558 -1.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2455 -0.7071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9393 -1.4732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4496 -2.1214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1227 -1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6124 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2041 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5103 -1.8268 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
-1.3269 -1.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 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
5 9 1 1 0 0 0
5 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
6 12 1 0 0 0 0
11 13 1 1 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
10 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 6 0 0 0
18 20 1 0 0 0 0
20 21 1 1 0 0 0
20 22 1 0 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
10 23 1 1 0 0 0
23 24 2 0 0 0 0
17 25 1 6 0 0 0
17 26 1 0 0 0 0
3 26 1 0 0 0 0
26 27 1 1 0 0 0
26 28 1 0 0 0 0
28 29 1 1 0 0 0
28 30 1 0 0 0 0
30 31 2 0 0 0 0
2 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
M END
> <DATABASE_ID>
NP0331601
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]12C=C3C(=O)C(OC(C)=O)=C[C@H](O)[C@@]3([H])[C@]3([H])[C@@H](O)[C@@H]4O[C@@H]4C(=O)[C@]13[C@@H](OC2(C)C)C=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C24H28O8/c1-9(2)6-15-24-14(23(4,5)32-15)7-11-16(12(26)8-13(18(11)27)30-10(3)25)17(24)19(28)20-21(31-20)22(24)29/h6-8,12,14-17,19-21,26,28H,1-5H3/t12-,14+,15-,16-,17+,19+,20-,21-,24-/m0/s1
> <INCHI_KEY>
FZOAOWKZYHSJDT-HUCVFAGZSA-N
> <FORMULA>
C24H28O8
> <MOLECULAR_WEIGHT>
444.48
> <EXACT_MASS>
444.178417862
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
60
> <JCHEM_AVERAGE_POLARIZABILITY>
44.89700283906453
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,2S,5S,11R,12S,13S,14R,15S,17S)-11,14-dihydroxy-4,4-dimethyl-2-(2-methylprop-1-en-1-yl)-8,18-dioxo-3,16-dioxapentacyclo[11.5.0.0^{1,5}.0^{7,12}.0^{15,17}]octadeca-6,9-dien-9-yl acetate
> <JCHEM_LOGP>
0.6095225589999995
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.43829488068431
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.675009936907355
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0954074291442213
> <JCHEM_POLAR_SURFACE_AREA>
122.66
> <JCHEM_REFRACTIVITY>
114.10060000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,11R,12S,13S,14R,15S,17S)-11,14-dihydroxy-4,4-dimethyl-2-(2-methylprop-1-en-1-yl)-8,18-dioxo-3,16-dioxapentacyclo[11.5.0.0^{1,5}.0^{7,12}.0^{15,17}]octadeca-6,9-dien-9-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$