Mrv1652305152101092D
38 41 0 0 1 0 999 V2000
3.5139 1.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7787 -2.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7762 -2.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6900 0.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1741 0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0119 -1.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2072 1.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3858 0.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9067 -1.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7188 -2.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8794 0.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4801 -1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8779 0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3142 -0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5021 -0.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1629 -1.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0658 0.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0495 2.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2030 0.3804 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7094 -0.2709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1582 -0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6264 -1.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2506 -1.4557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5945 -0.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0622 0.8060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0627 -1.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9703 -0.6798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5339 -0.2441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8142 -1.0201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5558 1.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7678 1.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4067 -1.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7513 0.0418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0955 0.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6967 1.0317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8992 -0.4264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5309 -2.2316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3731 1.5702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10 9 1 0 0 0 0
11 8 1 0 0 0 0
15 14 1 0 0 0 0
16 12 1 0 0 0 0
17 13 1 0 0 0 0
19 1 1 1 0 0 0
19 8 1 0 0 0 0
20 12 1 0 0 0 0
20 19 1 6 0 0 0
21 13 2 0 0 0 0
22 9 2 0 0 0 0
22 21 1 0 0 0 0
23 10 1 0 0 0 0
24 14 1 0 0 0 0
25 11 1 0 0 0 0
26 2 1 0 0 0 0
26 3 1 0 0 0 0
26 23 1 0 0 0 0
26 24 1 0 0 0 0
27 4 1 6 0 0 0
27 15 1 0 0 0 0
27 21 1 0 0 0 0
27 23 1 0 0 0 0
28 5 1 6 0 0 0
28 17 1 0 0 0 0
28 20 1 0 0 0 0
29 6 1 1 0 0 0
29 16 1 0 0 0 0
29 22 1 0 0 0 0
29 28 1 0 0 0 0
30 7 1 0 0 0 0
30 18 1 0 0 0 0
30 25 1 0 0 0 0
31 18 1 0 0 0 0
32 24 2 0 0 0 0
25 33 1 1 0 0 0
34 30 1 0 0 0 0
19 35 1 6 0 0 0
20 36 1 1 0 0 0
23 37 1 1 0 0 0
25 38 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0005626
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](C)(CC[C@]([H])(O)C(C)(O)CO)[C@@]1([H])CC[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-19(8-11-25(33)30(7,34)18-31)20-12-16-29(6)22-9-10-23-26(2,3)24(32)14-15-27(23,4)21(22)13-17-28(20,29)5/h9,13,19-20,23,25,31,33-34H,8,10-12,14-18H2,1-7H3/t19-,20-,23+,25+,27-,28-,29+,30?/m1/s1
> <INCHI_KEY>
KASALCUNLBTNAA-VIKWRQSJSA-N
> <FORMULA>
C30H48O4
> <MOLECULAR_WEIGHT>
472.71
> <EXACT_MASS>
472.355260026
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
82
> <JCHEM_AVERAGE_POLARIZABILITY>
57.053762363932336
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R,5S)-5,6,7-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-one
> <ALOGPS_LOGP>
6.22
> <JCHEM_LOGP>
4.7209297926666665
> <ALOGPS_LOGS>
-5.17
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.57926796371326
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.189671172411838
> <JCHEM_PKA_STRONGEST_BASIC>
-3.102850738890951
> <JCHEM_POLAR_SURFACE_AREA>
77.76
> <JCHEM_REFRACTIVITY>
138.73029999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.22e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R,5S)-5,6,7-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-one
> <JCHEM_VEBER_RULE>
0
$$$$