Mrv0541 05061306572D
49 54 0 0 0 0 999 V2000
1.3705 2.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4732 5.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5466 1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0307 1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5754 -0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7633 -0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1708 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7345 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3587 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9224 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9193 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3367 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0393 2.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1486 4.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0596 1.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9796 5.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1072 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4511 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4830 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0148 0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5660 0.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0195 -0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7284 3.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4594 3.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6708 0.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2348 3.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9239 4.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5876 2.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1066 4.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0812 2.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2767 3.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2640 2.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 3.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8269 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3905 0.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8566 2.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7968 5.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2632 0.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0463 -1.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0520 3.6589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4302 5.1873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4048 2.5820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7958 5.4130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3921 1.2793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6687 4.4489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2424 1.5050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9112 3.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0469 2.9205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7830 4.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
15 1 1 0 0 0 0
16 2 1 0 0 0 0
17 5 1 0 0 0 0
17 11 2 0 0 0 0
18 7 1 0 0 0 0
18 11 1 0 0 0 0
19 6 1 0 0 0 0
20 8 1 0 0 0 0
20 19 1 0 0 0 0
21 12 1 0 0 0 0
21 15 1 0 0 0 0
22 12 1 0 0 0 0
23 13 1 0 0 0 0
24 14 1 0 0 0 0
25 19 1 0 0 0 0
25 22 1 0 0 0 0
26 23 1 0 0 0 0
27 26 1 0 0 0 0
29 27 1 0 0 0 0
30 28 1 0 0 0 0
31 24 1 0 0 0 0
31 28 1 0 0 0 0
32 30 1 0 0 0 0
33 29 1 0 0 0 0
34 3 1 0 0 0 0
34 9 1 0 0 0 0
34 17 1 0 0 0 0
34 20 1 0 0 0 0
35 4 1 0 0 0 0
35 10 1 0 0 0 0
35 21 1 0 0 0 0
35 25 1 0 0 0 0
36 13 1 0 0 0 0
37 16 2 0 0 0 0
38 18 2 0 0 0 0
39 22 1 0 0 0 0
40 26 1 0 0 0 0
41 27 1 0 0 0 0
42 28 1 0 0 0 0
43 29 1 0 0 0 0
44 30 1 0 0 0 0
45 14 1 0 0 0 0
45 16 1 0 0 0 0
46 15 1 0 0 0 0
46 32 1 0 0 0 0
47 23 1 0 0 0 0
47 33 1 0 0 0 0
48 24 1 0 0 0 0
48 32 1 0 0 0 0
49 31 1 0 0 0 0
49 33 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011177
> <DATABASE_NAME>
foodb
> <SMILES>
CC(OC1OC(COC(C)=O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C1CC(O)C2C3CCC4=CC(=O)CCC4(C)C3CCC12C
> <INCHI_IDENTIFIER>
InChI=1S/C35H54O14/c1-15(21-12-22(39)25-19-6-5-17-11-18(38)7-9-34(17,3)20(19)8-10-35(21,25)4)46-32-30(44)28(42)31(24(48-32)14-45-16(2)37)49-33-29(43)27(41)26(40)23(13-36)47-33/h11,15,19-33,36,39-44H,5-10,12-14H2,1-4H3
> <INCHI_KEY>
UXRVDKWULKVYPG-UHFFFAOYSA-N
> <FORMULA>
C35H54O14
> <MOLECULAR_WEIGHT>
698.7949
> <EXACT_MASS>
698.351356436
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
73.32540097942001
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[4,5-dihydroxy-6-(1-{12-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}ethoxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetate
> <ALOGPS_LOGP>
-0.88
> <JCHEM_LOGP>
-0.4682070790000007
> <ALOGPS_LOGS>
-3.03
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.487298693879257
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.94027358264928
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8383592839526983
> <JCHEM_POLAR_SURFACE_AREA>
221.89999999999992
> <JCHEM_REFRACTIVITY>
169.30400000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.52e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[4,5-dihydroxy-6-(1-{12-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}ethoxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011177
> <GENERIC_NAME>
(15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside]
$$$$