Mrv0541 02241210432D
34 39 0 0 0 0 999 V2000
3.2160 -1.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4739 -1.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8858 -0.5768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6476 -1.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8135 -2.3097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4739 -2.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2160 -2.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8751 -2.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8241 -1.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2451 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5783 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5783 -0.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3203 0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0638 -0.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7229 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7229 1.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3820 1.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4649 2.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2083 2.8872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8058 2.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1453 2.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9808 1.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3203 2.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3203 1.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5783 1.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0806 0.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1636 0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9056 0.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6583 -0.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4002 -0.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0608 -0.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7587 -0.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1822 0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2083 -1.3101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 7 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
3 32 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 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
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
M END
> <DATABASE_ID>
FDB003475
> <DATABASE_NAME>
foodb
> <SMILES>
CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CCC23C)OC11NCC(C)CC1OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C29H47NO4/c1-16-12-25(33-18(3)31)29(30-15-16)17(2)26-24(34-29)14-23-21-7-6-19-13-20(32)8-10-27(19,4)22(21)9-11-28(23,26)5/h16-17,19-26,30,32H,6-15H2,1-5H3
> <INCHI_KEY>
HQJSCXYJQVACQR-UHFFFAOYSA-N
> <FORMULA>
C29H47NO4
> <MOLECULAR_WEIGHT>
473.6878
> <EXACT_MASS>
473.350508997
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
55.89939740131804
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
16-hydroxy-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidine]-3'-yl acetate
> <ALOGPS_LOGP>
4.30
> <JCHEM_LOGP>
4.610380298000001
> <ALOGPS_LOGS>
-5.58
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.2963963211217
> <JCHEM_PKA_STRONGEST_BASIC>
8.540524826782708
> <JCHEM_POLAR_SURFACE_AREA>
67.78999999999999
> <JCHEM_REFRACTIVITY>
131.49939999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.23e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
16-hydroxy-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidine]-3'-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB003475
> <GENERIC_NAME>
23-Acetoxysoladulcidine
$$$$