Mrv1652305142121342D
42 46 0 0 1 0 999 V2000
7.1231 4.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6187 2.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9476 4.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0369 3.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2458 4.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8589 4.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4173 3.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6435 4.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1250 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2019 3.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 2.3645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8150 3.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8250 1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4125 0.9355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3580 2.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2832 3.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.9355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8250 1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5295 3.2577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9100 1.8376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 0.9355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9868 1.6726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.9355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 0.9355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9 1 2 0 0 0 0
11 10 2 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
15 14 1 0 0 0 0
18 17 1 0 0 0 0
19 16 1 0 0 0 0
21 2 2 0 0 0 0
22 14 1 0 0 0 0
22 20 1 1 0 0 0
22 21 1 0 0 0 0
23 12 2 0 0 0 0
24 20 1 6 0 0 0
24 23 1 0 0 0 0
25 13 2 0 0 0 0
25 23 1 0 0 0 0
26 15 1 0 0 0 0
27 16 1 0 0 0 0
28 17 1 0 0 0 0
29 24 1 0 0 0 0
30 3 1 0 0 0 0
30 4 1 0 0 0 0
30 9 1 0 0 0 0
31 5 1 0 0 0 0
31 6 1 0 0 0 0
27 31 1 6 0 0 0
32 7 1 6 0 0 0
32 18 1 0 0 0 0
32 21 1 0 0 0 0
32 26 1 0 0 0 0
33 8 1 6 0 0 0
33 19 1 0 0 0 0
33 26 1 0 0 0 0
33 28 1 0 0 0 0
34 25 1 0 0 0 0
34 29 1 0 0 0 0
34 30 1 0 0 0 0
35 29 2 0 0 0 0
36 31 1 0 0 0 0
37 27 1 0 0 0 0
37 28 1 0 0 0 0
22 38 1 6 0 0 0
24 39 1 1 0 0 0
26 40 1 1 0 0 0
27 41 1 1 0 0 0
28 42 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0001297
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(C[C@]2([H])CC[C@]3([H])[C@](C)(CC[C@]4([H])O[C@@]([H])(CC[C@@]34C)C(C)(C)O)C2=C)C(=O)N(C2=CC=CC=C12)C(C)(C)C=C
> <INCHI_IDENTIFIER>
InChI=1S/C33H47NO3/c1-9-30(3,4)34-25-13-11-10-12-23(25)24(29(34)35)20-22-14-15-26-32(7,21(22)2)18-17-28-33(26,8)19-16-27(37-28)31(5,6)36/h9-13,22,24,26-28,36H,1-2,14-20H2,3-8H3/t22-,24+,26+,27-,28-,32+,33-/m0/s1
> <INCHI_KEY>
QWTTYYHQARGNPV-NWWFIIQASA-N
> <FORMULA>
C33H47NO3
> <MOLECULAR_WEIGHT>
505.743
> <EXACT_MASS>
505.355594377
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
84
> <JCHEM_AVERAGE_POLARIZABILITY>
60.843066064032826
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R)-3-{[(3S,4aS,6aS,8S,10aR,10bS)-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-7-methylidene-dodecahydro-1H-naphtho[2,1-b]pyran-8-yl]methyl}-1-(2-methylbut-3-en-2-yl)-2,3-dihydro-1H-indol-2-one
> <ALOGPS_LOGP>
6.46
> <JCHEM_LOGP>
6.229744780333335
> <ALOGPS_LOGS>
-6.55
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.329162601523883
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.170490077893474
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7300172651795673
> <JCHEM_POLAR_SURFACE_AREA>
49.77000000000001
> <JCHEM_REFRACTIVITY>
149.7239
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.42e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-{[(3S,4aS,6aS,8S,10aR,10bS)-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-7-methylidene-decahydronaphtho[2,1-b]pyran-8-yl]methyl}-1-(2-methylbut-3-en-2-yl)-3H-indol-2-one
> <JCHEM_VEBER_RULE>
0
$$$$