Mrv1652304042302032D
39 44 0 0 1 0 999 V2000
1.0924 -1.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8121 -0.9702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5318 -0.1943 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0636 0.4364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8758 0.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1561 -0.4847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4364 -1.2606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6242 -1.1154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3439 -0.3395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9045 -1.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7167 -2.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2485 -1.4059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6083 -2.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9682 -0.6299 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7705 0.1710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6195 -0.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3024 -0.5866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0783 -0.3063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0730 -1.3791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8339 -1.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1944 -2.1951 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5485 -2.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9618 -2.4979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7292 -2.8008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0832 -3.3140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8506 -3.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4966 -3.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2640 -3.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3752 -2.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0212 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6078 -1.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9720 -4.4329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2515 0.5816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2803 -0.0491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5606 0.7268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8121 -0.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5318 -1.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2803 -1.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5606 -2.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 6 0 0 0
6 8 1 0 0 0 0
2 8 1 0 0 0 0
8 9 1 1 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 6 0 0 0
12 14 1 0 0 0 0
6 14 1 0 0 0 0
14 15 1 1 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 1 0 0 0
17 19 1 0 0 0 0
12 19 1 0 0 0 0
19 20 1 1 0 0 0
19 21 1 6 0 0 0
21 22 1 1 0 0 0
23 21 1 1 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 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
23 31 1 0 0 0 0
26 32 2 0 0 0 0
3 33 1 1 0 0 0
4 33 1 1 0 0 0
3 34 1 0 0 0 0
34 35 1 1 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
2 38 1 0 0 0 0
38 39 2 0 0 0 0
M END
> <DATABASE_ID>
NP0331573
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]12C[C@@H](O)[C@](O)([C@H](C)[C@]3([H])CC(C)=C(C)C(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@H]2O[C@@]22[C@H](O)C=CC(=O)[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C28H38O7/c1-13-10-19(34-24(32)14(13)2)15(3)27(33)22(31)12-18-16-11-23-28(35-23)21(30)7-6-20(29)26(28,5)17(16)8-9-25(18,27)4/h6-7,15-19,21-23,30-31,33H,8-12H2,1-5H3/t15-,16-,17+,18+,19+,21-,22-,23+,25+,26+,27-,28+/m1/s1
> <INCHI_KEY>
QXEOZLPOIBYOBY-WFQIYJMISA-N
> <FORMULA>
C28H38O7
> <MOLECULAR_WEIGHT>
486.605
> <EXACT_MASS>
486.261753564
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
73
> <JCHEM_AVERAGE_POLARIZABILITY>
52.59829996563151
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,6R,7S,9S,11S,12S,14R,15S,16S)-15-[(1R)-1-[(2S)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-6,14,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one
> <JCHEM_LOGP>
2.6700986259999984
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.612941221004238
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.987212099990845
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2521973870280254
> <JCHEM_POLAR_SURFACE_AREA>
116.59
> <JCHEM_REFRACTIVITY>
128.21079999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,6R,7S,9S,11S,12S,14R,15S,16S)-15-[(1R)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one
> <JCHEM_VEBER_RULE>
0
$$$$