Mrv0541 02241201492D
35 38 0 0 1 0 999 V2000
10.1153 -5.8553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2552 -4.6141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8257 -5.4444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2552 -5.4444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1153 -6.6770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5362 -5.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9657 -4.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6761 -2.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3866 -3.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5362 -4.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4048 -7.0879 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9657 -3.3815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4048 -5.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8257 -4.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6761 -5.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8257 -7.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5362 -6.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6761 -4.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0970 -2.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6859 -6.6770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6859 -5.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1153 -5.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2552 -3.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8604 -3.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9668 -7.0964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2552 -2.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6154 -2.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8689 -4.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8606 -6.2173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2763 -6.3064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4943 -7.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9119 -7.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0031 -7.9247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6633 -8.6728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8210 -7.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
5 1 1 0 0 0 0
13 1 1 0 0 0 0
1 22 1 1 0 0 0
10 2 1 0 0 0 0
7 2 1 0 0 0 0
2 23 1 1 0 0 0
4 2 1 0 0 0 0
6 3 1 0 0 0 0
14 3 1 0 0 0 0
6 4 1 0 0 0 0
15 4 1 0 0 0 0
11 5 1 0 0 0 0
16 5 1 0 0 0 0
17 6 2 0 0 0 0
12 7 1 0 0 0 0
18 7 1 0 0 0 0
12 8 1 0 0 0 0
9 8 1 0 0 0 0
19 9 1 0 0 0 0
14 10 1 0 0 0 0
20 11 1 0 0 0 0
12 26 1 6 0 0 0
21 13 1 0 0 0 0
18 15 1 0 0 0 0
17 16 1 0 0 0 0
24 19 1 0 0 0 0
21 20 1 0 0 0 0
20 25 1 1 0 0 0
27 24 1 0 0 0 0
24 28 1 0 0 0 0
3 29 1 6 0 0 0
4 30 1 6 0 0 0
5 31 1 6 0 0 0
11 32 1 1 0 0 0
11 33 1 6 0 0 0
34 33 1 0 0 0 0
35 33 2 0 0 0 0
M END
> <DATABASE_ID>
YMDB00182
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@@]12CCC([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CC[C@]2([H])[C@]1(C)CC[C@H](O)[C@@]2(C)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/t19-,21?,22+,23+,24-,25+,27-,28-,29+/m1/s1
> <INCHI_KEY>
UQFZKTIHSICSPG-UACSBYDTSA-N
> <FORMULA>
C29H48O3
> <MOLECULAR_WEIGHT>
444.6896
> <EXACT_MASS>
444.360345402
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
54.743019504861174
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2R,5S,6S,7R,11R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carboxylic acid
> <ALOGPS_LOGP>
6.85
> <JCHEM_LOGP>
7.0475553060000005
> <ALOGPS_LOGS>
-6.05
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.716551005351779
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.590057947562338
> <JCHEM_PKA_STRONGEST_BASIC>
-3.03779262503915
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
131.2034
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.99e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,6S,7R,11R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00182
> <GENERIC_NAME>
3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate
> <SYNONYMS>
3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylic acid; 3b-hydroxy-4b-methyl-5a-cholest-7-ene-4a-carboxylic acid; 3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate; b-hydroxy-4b-methyl-5a-cholest-7-ene-4a-carboxylate; beta-hydroxy-4b-methyl-5a-cholest-7-ene-4a-carboxylate
$$$$