Mrv2104 01052309582D
42 47 0 0 1 0 999 V2000
0.2712 -0.7273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5836 0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1453 0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3345 0.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4898 1.3681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1994 1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3233 0.3871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3352 -0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5543 -0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0598 -0.0436 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5698 -0.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5351 0.6308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1865 0.1245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7135 0.7052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9321 1.5007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0238 1.0350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2501 2.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7828 2.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0663 3.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8050 4.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7077 4.6338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3373 0.2719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8253 0.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4695 -0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0338 1.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9472 0.0479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7757 -0.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0392 -0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1886 -1.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4035 1.6489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4626 2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1693 2.2034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0337 0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9207 1.0101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7024 1.7190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0670 1.4094 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7285 1.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4862 1.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1477 2.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0516 2.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2939 3.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6324 2.7218 0.0000 C 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 2 0 0 0 0
5 4 1 0 0 0 0
5 6 1 0 0 0 0
7 6 1 0 0 0 0
7 8 1 1 0 0 0
8 9 1 0 0 0 0
10 9 1 0 0 0 0
10 11 1 6 0 0 0
12 10 1 0 0 0 0
12 7 1 0 0 0 0
12 13 1 6 0 0 0
12 14 1 0 0 0 0
10 14 1 0 0 0 0
14 15 1 1 0 0 0
14 16 1 6 0 0 0
16 17 1 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
19 21 2 0 0 0 0
16 22 1 1 0 0 0
16 23 1 6 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
7 26 1 0 0 0 0
26 27 1 1 0 0 0
26 28 1 0 0 0 0
4 28 1 0 0 0 0
28 29 2 0 0 0 0
5 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 1 0 0 0
30 33 1 0 0 0 0
26 33 1 0 0 0 0
33 34 2 0 0 0 0
5 35 1 1 0 0 0
36 35 1 0 0 0 0
36 3 1 0 0 0 0
36 37 1 1 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
37 42 1 0 0 0 0
M END
> <DATABASE_ID>
NP0341866
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@](CCC(C)=O)(C(C)C)[C@@]1([H])[C@]2([H])CC[C@]3(C[C@]45O[C@@H](CC(O)=C4C(=O)[C@@]3(C)C(=O)[C@]5(C)O)C3=CC=CC=C3)[C@]12[H]
> <INCHI_IDENTIFIER>
InChI=1S/C32H40O6/c1-17(2)20(12-11-18(3)33)24-21-13-14-31(25(21)24)16-32-26(27(35)29(31,4)28(36)30(32,5)37)22(34)15-23(38-32)19-9-7-6-8-10-19/h6-10,17,20-21,23-25,34,37H,11-16H2,1-5H3/t20-,21-,23-,24-,25-,29-,30-,31-,32-/m0/s1
> <INCHI_KEY>
KCZRHKFLDBGZMD-APTFGDLBSA-N
> <FORMULA>
C32H40O6
> <MOLECULAR_WEIGHT>
520.666
> <EXACT_MASS>
520.282489008
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
78
> <JCHEM_AVERAGE_POLARIZABILITY>
57.738343770095696
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,1'S,2S,3'S,5S,6S,8'S,11'R)-5',11'-dihydroxy-8',11'-dimethyl-6-[(3S)-2-methyl-6-oxoheptan-3-yl]-3'-phenyl-2'-oxaspiro[bicyclo[3.1.0]hexane-2,9'-tricyclo[6.2.2.0^{1,6}]dodecan]-5'-ene-7',12'-dione
> <JCHEM_LOGP>
4.676584859999998
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.1706532865857
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.804568869807753
> <JCHEM_PKA_STRONGEST_BASIC>
-4.087091127080329
> <JCHEM_POLAR_SURFACE_AREA>
100.89999999999999
> <JCHEM_REFRACTIVITY>
143.92839999999993
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1S,1'S,2S,3'S,5S,6S,8'S,11'R)-5',11'-dihydroxy-8',11'-dimethyl-6-[(3S)-2-methyl-6-oxoheptan-3-yl]-3'-phenyl-2'-oxaspiro[bicyclo[3.1.0]hexane-2,9'-tricyclo[6.2.2.0^{1,6}]dodecan]-5'-ene-7',12'-dione
> <JCHEM_VEBER_RULE>
0
$$$$