Mrv0541 02231220342D
33 35 0 0 1 0 999 V2000
20.2044 -5.2302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8875 -11.7263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7456 -11.7263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7456 -6.7763 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.5262 -6.5247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.7456 -7.6013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.0077 -7.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5262 -7.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0311 -6.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7825 -5.7406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.0311 -8.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7456 -5.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3167 -6.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3167 -7.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5898 -5.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2315 -5.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0311 -8.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8462 -4.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6534 -4.6161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3167 -9.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9097 -3.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3167 -10.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6021 -10.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0311 -10.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6021 -11.3138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.0311 -11.3138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3167 -11.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7456 -10.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1782 -6.4224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8155 -8.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.7170 -3.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3588 -3.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1024 -4.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19 1 1 6 0 0 0
25 2 1 6 0 0 0
26 3 1 1 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 1 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 29 1 6 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 30 1 6 0 0 0
7 8 1 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 6 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
13 14 1 0 0 0 0
15 18 1 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 28 2 0 0 0 0
25 27 1 0 0 0 0
26 27 1 0 0 0 0
31 21 1 0 0 0 0
32 21 1 0 0 0 0
33 21 1 0 0 0 0
M END
> <DATABASE_ID>
FDB023848
> <DATABASE_NAME>
foodb
> <SMILES>
C[C@H](CC[C@@H](O)C(O)(C)C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
> <INCHI_IDENTIFIER>
InChI=1S/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-,27-/m1/s1
> <INCHI_KEY>
WFZKUWGUJVKMHC-UKBUZQLGSA-N
> <FORMULA>
C27H44O4
> <MOLECULAR_WEIGHT>
432.6359
> <EXACT_MASS>
432.323959896
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
52.12634847772358
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
> <ALOGPS_LOGP>
4.39
> <JCHEM_LOGP>
3.2758373896666666
> <ALOGPS_LOGS>
-4.34
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.440273821147645
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.740312123570323
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7596614720148134
> <JCHEM_POLAR_SURFACE_AREA>
80.92
> <JCHEM_REFRACTIVITY>
127.89399999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.99e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
calcitetrol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023848
> <GENERIC_NAME>
24-Hydroxycalcitriol
$$$$