Mrv1652305142121302D
36 40 0 0 1 0 999 V2000
8.5903 3.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5413 2.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9943 0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7979 2.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2739 2.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2075 1.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3912 2.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8121 1.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1796 2.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1469 0.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9353 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4865 3.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6981 2.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1097 1.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8436 0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6156 1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7579 2.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5422 1.1180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2369 1.9665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6005 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7843 2.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0393 0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1190 1.6041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0911 2.6514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2872 2.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9074 1.8471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5144 2.1653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7260 1.9223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4829 2.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6196 0.0873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5041 3.5927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9128 2.7252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8695 1.5956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7631 2.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7237 1.0428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3579 3.4321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 6 2 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
11 10 1 0 0 0 0
13 12 1 0 0 0 0
17 1 1 0 0 0 0
17 2 1 0 0 0 0
17 14 2 0 0 0 0
18 10 1 0 0 0 0
18 15 1 0 0 0 0
19 14 1 1 0 0 0
19 16 1 0 0 0 0
20 8 2 0 0 0 0
21 9 2 0 0 0 0
21 20 1 0 0 0 0
22 15 1 0 0 0 0
22 20 1 0 0 0 0
23 11 1 0 0 0 0
24 12 1 0 0 0 0
26 3 1 6 0 0 0
26 16 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 13 1 0 0 0 0
27 23 1 0 0 0 0
28 5 1 1 0 0 0
28 18 1 0 0 0 0
28 25 1 0 0 0 0
28 27 1 0 0 0 0
29 21 1 4 0 0 0
29 25 2 0 0 0 0
30 22 2 0 0 0 0
31 25 1 0 0 0 0
32 19 1 0 0 0 0
32 24 1 0 0 0 0
18 33 1 6 0 0 0
19 34 1 6 0 0 0
23 35 1 1 0 0 0
24 36 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0001170
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(C[C@]2(C)[C@]([H])(CC[C@@]3(C)[C@@]2([H])CC[C@@]2([H])CC(=O)C4=CC=CC=C4N=C(O)[C@]32C)O1)C=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C28H37NO3/c1-17(2)14-19-16-26(3)23-11-10-18-15-22(30)20-8-6-7-9-21(20)29-25(31)28(18,5)27(23,4)13-12-24(26)32-19/h6-9,14,18-19,23-24H,10-13,15-16H2,1-5H3,(H,29,31)/t18-,19-,23-,24-,26-,27-,28+/m0/s1
> <INCHI_KEY>
WPOJQZPWCWZDGM-VSUSBFIXSA-N
> <FORMULA>
C28H37NO3
> <MOLECULAR_WEIGHT>
435.608
> <EXACT_MASS>
435.277344055
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
69
> <JCHEM_AVERAGE_POLARIZABILITY>
50.99668604659107
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2S,5S,7R,9S,10R,13S)-23-hydroxy-1,2,9-trimethyl-7-(2-methylprop-1-en-1-yl)-6-oxa-22-azapentacyclo[11.10.0.0^{2,10}.0^{5,9}.0^{16,21}]tricosa-16,18,20,22-tetraen-15-one
> <ALOGPS_LOGP>
5.13
> <JCHEM_LOGP>
6.046627272333334
> <ALOGPS_LOGS>
-5.91
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.52318274616655
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.026900633270565
> <JCHEM_PKA_STRONGEST_BASIC>
1.1085042052093366
> <JCHEM_POLAR_SURFACE_AREA>
58.89
> <JCHEM_REFRACTIVITY>
129.27269999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.38e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7R,9S,10R,13S)-23-hydroxy-1,2,9-trimethyl-7-(2-methylprop-1-en-1-yl)-6-oxa-22-azapentacyclo[11.10.0.0^{2,10}.0^{5,9}.0^{16,21}]tricosa-16,18,20,22-tetraen-15-one
> <JCHEM_VEBER_RULE>
0
$$$$