Mrv0541 02251208082D
25 28 0 0 1 0 999 V2000
13.4366 -18.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2997 -19.5174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5815 -19.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8706 -19.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8778 -20.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5959 -20.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6032 -21.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8928 -22.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1747 -21.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4637 -22.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7456 -21.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0352 -22.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7383 -20.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4493 -20.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1674 -20.7737 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1524 -19.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4519 -19.4009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3069 -20.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0936 -20.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5726 -19.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0817 -19.2556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.4797 -18.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0221 -17.7642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3028 -18.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6683 -17.6579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
2 18 1 0 0 0 0
2 21 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 15 1 0 0 0 0
6 7 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 1 0 0 0
16 17 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
21 22 1 1 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
M END
> <DATABASE_ID>
FDB029150
> <DATABASE_NAME>
foodb
> <SMILES>
C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34CO)C1CC[C@@H]2C(=O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C21H30O4/c1-20-8-7-17-15(16(20)4-5-18(20)19(25)11-22)3-2-13-10-14(24)6-9-21(13,17)12-23/h10,15-18,22-23H,2-9,11-12H2,1H3/t15?,16?,17?,18-,20+,21-/m1/s1
> <INCHI_KEY>
LFISWQXWWGJHBL-RJPFGDFGSA-N
> <FORMULA>
C21H30O4
> <MOLECULAR_WEIGHT>
346.4605
> <EXACT_MASS>
346.214409448
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
38.96327968647831
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S,14S,15S)-14-(2-hydroxyacetyl)-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one
> <ALOGPS_LOGP>
2.22
> <JCHEM_LOGP>
2.0505851980000007
> <ALOGPS_LOGS>
-4.15
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.73902343750612
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.864720710984706
> <JCHEM_PKA_STRONGEST_BASIC>
-0.9685930851708088
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
96.18219999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.47e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,14S,15S)-14-(2-hydroxyacetyl)-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029150
> <GENERIC_NAME>
19-Hydroxydeoxycorticosterone
$$$$