Mrv1652301302321002D
38 43 0 0 1 0 999 V2000
5.5904 2.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9382 2.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1683 1.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5973 0.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3629 0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5735 -0.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7961 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3202 0.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2643 0.1553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6741 0.8713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9455 0.7915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1727 0.5028 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6205 -0.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7193 -1.2045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4729 -1.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5716 -0.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5362 1.0278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3998 0.2141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6726 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5150 2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0591 2.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6477 1.6444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2366 0.7390 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0547 0.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3730 -0.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2634 -0.5995 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1610 -1.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0363 -0.3108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8258 -1.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0034 -0.5421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5622 2.9690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4454 2.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5829 1.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0819 1.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8030 2.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9634 2.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5659 1.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1370 2.2873 0.0000 C 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 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 6 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 1 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
13 16 2 0 0 0 0
12 17 1 0 0 0 0
17 18 1 1 0 0 0
17 19 1 0 0 0 0
19 20 1 1 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
17 23 1 0 0 0 0
23 24 1 1 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 6 0 0 0
26 28 1 0 0 0 0
12 28 1 0 0 0 0
28 29 1 1 0 0 0
28 30 1 0 0 0 0
9 30 1 0 0 0 0
21 31 2 0 0 0 0
19 32 1 0 0 0 0
11 33 1 1 0 0 0
11 34 1 0 0 0 0
32 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
7 37 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
2 38 1 0 0 0 0
M END
> <DATABASE_ID>
NP0331476
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]12CC3=C(CC(=O)OC3(C)C)C(C)=C3C[C@@]4(C)C(=O)O[C@@]5([H])O[C@@H](C)[C@@](O)(O1)[C@](C(=O)OC)([C@@]45[H])[C@@]23C
> <INCHI_IDENTIFIER>
InChI=1S/C26H32O9/c1-11-13-8-17(27)35-22(3,4)14(13)9-16-24(6)15(11)10-23(5)18-19(33-20(23)28)32-12(2)26(30,34-16)25(18,24)21(29)31-7/h12,16,18-19,30H,8-10H2,1-7H3/t12-,16+,18+,19+,23+,24+,25-,26+/m0/s1
> <INCHI_KEY>
VKBVOVVIAJLSTD-DUOPOEFESA-N
> <FORMULA>
C26H32O9
> <MOLECULAR_WEIGHT>
488.533
> <EXACT_MASS>
488.20463261
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
67
> <JCHEM_AVERAGE_POLARIZABILITY>
49.218220993317246
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl (10R,12S,13S,15R,18R,19R,20S,21S)-12-hydroxy-2,7,7,13,18,21-hexamethyl-5,17-dioxo-6,11,14,16-tetraoxahexacyclo[16.3.1.0^{3,8}.0^{10,21}.0^{12,20}.0^{15,19}]docosa-1,3(8)-diene-20-carboxylate
> <JCHEM_LOGP>
1.805221941333334
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.484740835622034
> <JCHEM_PKA_STRONGEST_BASIC>
-4.082589482594751
> <JCHEM_POLAR_SURFACE_AREA>
117.59
> <JCHEM_REFRACTIVITY>
119.9603
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
methyl (10R,12S,13S,15R,18R,19R,20S,21S)-12-hydroxy-2,7,7,13,18,21-hexamethyl-5,17-dioxo-6,11,14,16-tetraoxahexacyclo[16.3.1.0^{3,8}.0^{10,21}.0^{12,20}.0^{15,19}]docosa-1,3(8)-diene-20-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$