Mrv2104 05272301402D
31 34 0 0 0 0 999 V2000
-6.4716 0.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6543 0.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3434 1.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1480 -0.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3307 -0.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8244 -0.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0071 -0.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6962 0.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5008 -1.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7301 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0473 -2.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3959 -2.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5838 -2.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3035 -3.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5086 -3.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0404 -2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7601 -1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4798 -1.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2920 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1041 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3844 -2.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1965 -2.2259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8526 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5660 -3.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5685 -3.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0973 -4.1192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0520 -1.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3323 -0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1444 -0.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6762 -1.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0361 -0.6122 0.0000 C 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 4 2 0 0 0 0
4 5 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
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 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
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
16 23 1 0 0 0 0
17 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
12 30 1 0 0 0 0
9 30 1 0 0 0 0
13 27 2 0 0 0 0
M END
> <DATABASE_ID>
NP0339704
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(CCC=C(C)C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)C(C)(CO)C1CC3
> <INCHI_IDENTIFIER>
InChI=1/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,20,22-23,25-26,30-31H,7,9-18H2,1-6H3
> <INCHI_KEY>
LEUVIESGHNFBEK-UHFFFAOYNA-N
> <FORMULA>
C29H48O2
> <MOLECULAR_WEIGHT>
428.701
> <EXACT_MASS>
428.365430786
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
79
> <JCHEM_AVERAGE_POLARIZABILITY>
54.39693361455185
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-(hydroxymethyl)-6,9a,11a-trimethyl-1-(6-methylhept-5-en-2-yl)-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol
> <JCHEM_LOGP>
6.125854244333333
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.269638302743653
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.485017854276311
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7856829112703743
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
131.8443
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
6-(hydroxymethyl)-6,9a,11a-trimethyl-1-(6-methylhept-5-en-2-yl)-1H,2H,3H,3aH,4H,5H,5aH,7H,8H,9H,10H,11H-cyclopenta[a]phenanthren-7-ol
> <JCHEM_VEBER_RULE>
0
$$$$