Mrv2104 05272301412D
30 33 0 0 0 0 999 V2000
-0.7071 -2.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1102 -2.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6165 -2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4211 -3.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2383 -3.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7447 -3.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5619 -3.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8728 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0683 -2.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8390 -1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5218 -1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1731 -1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9853 -1.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2655 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0777 -0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6095 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4216 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7019 -0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1701 0.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9534 -1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7655 -1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6731 -2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8610 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3292 -2.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0489 -2.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5171 -2.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2368 -3.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4247 -3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8928 -2.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5330 -3.2587 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
18 19 1 0 0 0 0
17 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 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
12 29 1 0 0 0 0
9 29 1 0 0 0 0
13 26 2 0 0 0 0
16 24 1 0 0 0 0
M END
> <DATABASE_ID>
NP0339705
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(CCC=C(C)C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)C(CO)C1CC3
> <INCHI_IDENTIFIER>
InChI=1/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,19,21-24,26,29-30H,6,8-17H2,1-5H3
> <INCHI_KEY>
ORZKEIGPXNMCHC-UHFFFAOYNA-N
> <FORMULA>
C28H46O2
> <MOLECULAR_WEIGHT>
414.674
> <EXACT_MASS>
414.349780721
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
76
> <JCHEM_AVERAGE_POLARIZABILITY>
52.54748636622279
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-(hydroxymethyl)-9a,11a-dimethyl-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>
5.633502661333333
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.59369511512546
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.750839275122246
> <JCHEM_PKA_STRONGEST_BASIC>
-2.6325899108555157
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
127.5014
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
6-(hydroxymethyl)-9a,11a-dimethyl-1-(6-methylhept-5-en-2-yl)-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,10H,11H-cyclopenta[a]phenanthren-7-ol
> <JCHEM_VEBER_RULE>
0
$$$$