Mrv1652305152117352D
35 38 0 0 1 0 999 V2000
5.6936 -2.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3508 -2.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0421 -1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3276 -0.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0420 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9151 -0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4454 -1.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6131 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0420 0.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1027 -1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1633 -2.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6131 0.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3276 0.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3356 1.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0000 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1560 1.4924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0769 2.2931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4849 0.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 6 2 0 0 0 0
9 8 1 0 0 0 0
10 6 1 0 0 0 0
11 7 1 0 0 0 0
13 12 1 0 0 0 0
15 8 1 0 0 0 0
16 14 1 0 0 0 0
18 1 1 0 0 0 0
18 2 1 0 0 0 0
18 9 2 0 0 0 0
19 3 2 0 0 0 0
20 12 1 0 0 0 0
20 17 1 1 0 0 0
20 19 1 0 0 0 0
21 10 2 0 0 0 0
22 11 2 0 0 0 0
22 21 1 0 0 0 0
23 13 1 0 0 0 0
24 14 1 0 0 0 0
26 4 1 6 0 0 0
26 16 1 0 0 0 0
26 19 1 0 0 0 0
26 23 1 0 0 0 0
27 5 1 6 0 0 0
27 15 1 1 0 0 0
27 23 1 0 0 0 0
27 24 1 0 0 0 0
28 17 1 6 0 0 0
28 21 1 0 0 0 0
28 25 1 0 0 0 0
29 22 1 0 0 0 0
29 25 2 0 0 0 0
24 30 1 6 0 0 0
31 25 1 0 0 0 0
28 32 1 1 0 0 0
20 33 1 6 0 0 0
23 34 1 1 0 0 0
24 35 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0025886
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(O)CC[C@]2(C)C(=C)[C@]([H])(C[C@@]3(O)C(O)=NC4=CC=CC=C34)CC[C@@]2([H])[C@]1(C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C28H39NO3/c1-18(2)9-8-15-27(5)23-13-12-20(19(3)26(23,4)16-14-24(27)30)17-28(32)21-10-6-7-11-22(21)29-25(28)31/h6-7,9-11,20,23-24,30,32H,3,8,12-17H2,1-2,4-5H3,(H,29,31)/t20-,23+,24-,26+,27-,28-/m0/s1
> <INCHI_KEY>
SCPUIZTZSZKTIJ-VNXRGULWSA-N
> <FORMULA>
C28H39NO3
> <MOLECULAR_WEIGHT>
437.624
> <EXACT_MASS>
437.29299412
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
71
> <JCHEM_AVERAGE_POLARIZABILITY>
51.56194496710714
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S)-3-{[(2S,4aR,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-1-methylidene-5-(4-methylpent-3-en-1-yl)-decahydronaphthalen-2-yl]methyl}-3H-indole-2,3-diol
> <ALOGPS_LOGP>
5.24
> <JCHEM_LOGP>
5.896043981
> <ALOGPS_LOGS>
-4.96
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.21029943131775
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.119542983384447
> <JCHEM_PKA_STRONGEST_BASIC>
-0.11736161233172437
> <JCHEM_POLAR_SURFACE_AREA>
73.05000000000001
> <JCHEM_REFRACTIVITY>
131.70589999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.77e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-{[(2S,4aR,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-1-methylidene-5-(4-methylpent-3-en-1-yl)-hexahydro-2H-naphthalen-2-yl]methyl}indole-2,3-diol
> <JCHEM_VEBER_RULE>
0
$$$$