Mrv1652305152102152D
31 34 0 0 1 0 999 V2000
3.8128 1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5780 0.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0269 -0.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0118 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1737 2.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3521 -0.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2822 -0.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1805 1.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3771 1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0957 -0.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8991 -0.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3021 1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5738 1.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3931 0.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7704 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7448 0.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9212 0.9914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0484 0.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7077 -1.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7024 -0.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4791 1.5991 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5314 0.0729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1381 0.4485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7650 -0.2325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5481 1.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1316 1.2304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3692 -0.2921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3918 -1.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9663 -1.4174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5057 0.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7035 1.7871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9 8 2 0 0 0 0
11 10 1 0 0 0 0
13 1 1 0 0 0 0
14 2 2 0 0 0 0
15 12 1 0 0 0 0
15 13 2 0 0 0 0
16 8 1 0 0 0 0
18 17 1 0 0 0 0
20 3 1 0 0 0 0
20 4 1 0 0 0 0
21 5 1 6 0 0 0
21 12 1 0 0 0 0
21 14 1 0 0 0 0
21 17 1 0 0 0 0
22 6 1 6 0 0 0
22 10 1 0 0 0 0
22 15 1 0 0 0 0
23 9 1 1 0 0 0
23 11 1 0 0 0 0
23 13 1 0 0 0 0
23 20 1 0 0 0 0
24 14 1 0 0 0 0
24 18 1 0 0 0 0
24 19 1 6 0 0 0
24 22 1 0 0 0 0
25 16 2 0 0 0 0
17 26 1 1 0 0 0
27 18 2 0 0 0 0
28 19 2 0 0 0 0
29 7 1 0 0 0 0
29 19 1 0 0 0 0
30 16 1 0 0 0 0
30 20 1 0 0 0 0
17 31 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0006892
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(O)C(=O)[C@@]2(C(=O)OC)C(=C)[C@]1(C)CC1=C(C)[C@]3(CC[C@@]21C)C=CC(=O)OC3(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C24H30O6/c1-13-15-12-21(5)14(2)24(19(28)29-7,18(27)17(21)26)22(15,6)10-11-23(13)9-8-16(25)30-20(23,3)4/h8-9,17,26H,2,10-12H2,1,3-7H3/t17-,21+,22-,23-,24-/m1/s1
> <INCHI_KEY>
RVCGYSNUNXICAF-BFYKDQAASA-N
> <FORMULA>
C24H30O6
> <MOLECULAR_WEIGHT>
414.498
> <EXACT_MASS>
414.204238686
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
60
> <JCHEM_AVERAGE_POLARIZABILITY>
43.59359456850197
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl (1'R,2'R,3S,9'S,10'S)-10'-hydroxy-2,2,2',6',9'-pentamethyl-12'-methylidene-6,11'-dioxo-2,6-dihydrospiro[pyran-3,5'-tricyclo[7.2.1.0^{2,7}]dodecan]-6'-ene-1'-carboxylate
> <ALOGPS_LOGP>
3.04
> <JCHEM_LOGP>
2.8775854339999993
> <ALOGPS_LOGS>
-4.69
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.85202176776722
> <JCHEM_PKA_STRONGEST_BASIC>
-3.738317059837729
> <JCHEM_POLAR_SURFACE_AREA>
89.9
> <JCHEM_REFRACTIVITY>
111.12299999999993
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.42e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (1'R,2'R,3S,9'S,10'S)-10'-hydroxy-2,2,2',6',9'-pentamethyl-12'-methylidene-6,11'-dioxospiro[pyran-3,5'-tricyclo[7.2.1.0^{2,7}]dodecan]-6'-ene-1'-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$