Mrv2104 05262308432D
34 38 0 0 0 0 999 V2000
-5.7750 -8.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4895 -8.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4895 -9.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7750 -9.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -9.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -8.7018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3461 -8.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3461 -9.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6316 -9.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6316 -8.7018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6316 -7.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3461 -7.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9171 -8.2893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9171 -7.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2027 -7.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2027 -8.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4882 -8.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4882 -7.4642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4882 -5.8142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2027 -6.2267 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7737 -7.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7737 -6.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2039 -9.9393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7750 -10.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4895 -10.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -7.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6316 -7.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9171 -9.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9171 -5.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4882 -4.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7737 -7.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9184 -9.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6329 -9.9393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9184 -8.7018 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
3 4 1 0 0 0 0
4 5 1 0 0 0 0
1 6 1 0 0 0 0
7 6 1 0 0 0 0
6 5 1 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 13 1 0 0 0 0
7 10 1 0 0 0 0
12 7 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
15 14 2 0 0 0 0
14 13 1 0 0 0 0
13 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
15 18 1 0 0 0 0
20 15 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
19 22 1 0 0 0 0
3 23 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
6 26 1 1 0 0 0
10 27 1 1 0 0 0
13 28 1 6 0 0 0
20 29 1 1 0 0 0
19 30 1 6 0 0 0
18 31 1 1 0 0 0
23 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
M END
> <DATABASE_ID>
NP0336419
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(OC(C)=O)C(C)(C)C5CC[C@@]34C)=C2[C@H]1C
> <INCHI_IDENTIFIER>
InChI=1/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h20-21,24-26H,10-19H2,1-9H3/t20-,21+,24?,25?,26?,29-,30+,31-,32-/s2
> <INCHI_KEY>
IKRLOJLDFINHCU-HARPWUPGNA-N
> <FORMULA>
C32H52O2
> <MOLECULAR_WEIGHT>
468.766
> <EXACT_MASS>
468.396730914
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
86
> <JCHEM_AVERAGE_POLARIZABILITY>
58.20161467408468
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6aR,6bS,8aR,11R,12S,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14a,14b-icosahydropicen-3-yl acetate
> <JCHEM_LOGP>
7.7875803963333325
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.003778164389315
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
140.86569999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(6aR,6bS,8aR,11R,12S,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydro-1H-picen-3-yl acetate
> <JCHEM_VEBER_RULE>
1
$$$$