Mrv0541 02241211492D
52 59 0 0 0 0 999 V2000
0.4723 1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4723 0.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2426 1.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9562 0.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9562 -0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2426 -0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4723 -0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1874 -0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9010 -0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9010 0.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6160 1.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3997 0.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8851 1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3997 2.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8851 2.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6307 3.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1874 1.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1874 1.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9010 2.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6160 1.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7026 2.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6702 1.6693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6702 2.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4238 2.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0907 2.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0055 3.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6724 3.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6712 -0.6490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3850 -0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3850 0.5885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1000 1.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1000 1.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8151 2.2385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1000 -3.1241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8151 -2.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5287 -3.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5287 -3.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9587 -3.1241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2437 -2.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2437 -1.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9587 -1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6724 -1.8866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5287 -1.4740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8151 -1.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1000 -1.4740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1000 -0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8151 -0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8151 0.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5287 1.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2505 3.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5837 3.3138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5287 -0.6490 0.0000 O 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 7 1 0 0 0 0
2 17 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
5 28 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
15 23 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
20 21 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 46 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 48 1 0 0 0 0
32 33 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 44 1 0 0 0 0
36 37 1 0 0 0 0
36 39 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 43 1 0 0 0 0
41 42 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 52 1 0 0 0 0
48 49 1 0 0 0 0
50 51 1 0 0 0 0
M END
> <DATABASE_ID>
CHEM029994
> <DATABASE_NAME>
chemdb
> <SMILES>
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1
> <INCHI_IDENTIFIER>
InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3
> <INCHI_KEY>
MMTWXUQMLQGAPC-UHFFFAOYSA-N
> <FORMULA>
C39H64O13
> <MOLECULAR_WEIGHT>
740.9177
> <EXACT_MASS>
740.434692134
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
83.1403508003176
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
1.75
> <JCHEM_LOGP>
1.791213643999999
> <ALOGPS_LOGS>
-3.75
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.700613227970958
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.089851426942849
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835766873476
> <JCHEM_POLAR_SURFACE_AREA>
196.98999999999995
> <JCHEM_REFRACTIVITY>
184.24250000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.33e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <NAME>
Schidigerasaponin D5
> <CAS>
266998-04-3
> <SYNONYMS>
Melongoside E
$$$$