Mrv2104 03152415452D
37 40 0 0 1 0 999 V2000
3.9280 -2.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4780 -1.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7156 -1.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8855 -2.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0749 -0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3828 -0.0100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2867 0.8094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0363 1.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1127 1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5772 0.3884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6135 1.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8639 0.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1907 1.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4411 1.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2671 2.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4422 2.2302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0167 2.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2026 2.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3952 2.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7038 2.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2217 1.4285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5250 1.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2022 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0139 0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1085 -0.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4929 -0.9194 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1541 -1.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1150 -1.4613 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6966 -2.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8908 -1.7419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1839 3.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6899 2.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4395 2.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5159 3.2738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1917 -0.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5957 0.5475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5363 -0.9214 0.0000 O 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 2 0 0 0 0
2 5 2 0 0 0 0
6 5 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
7 10 1 6 0 0 0
7 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
21 20 1 0 0 0 0
21 22 1 6 0 0 0
22 23 1 0 0 0 0
21 24 1 0 0 0 0
24 25 2 0 0 0 0
26 25 1 0 0 0 0
26 27 1 6 0 0 0
26 28 1 0 0 0 0
28 29 1 6 0 0 0
28 30 1 0 0 0 0
3 30 1 0 0 0 0
18 31 2 0 0 0 0
17 32 2 0 0 0 0
11 32 1 0 0 0 0
32 33 1 0 0 0 0
9 33 1 0 0 0 0
33 34 2 0 0 0 0
6 35 1 6 0 0 0
35 36 1 0 0 0 0
8 36 1 0 0 0 0
35 37 2 0 0 0 0
M END
> <DATABASE_ID>
NP0332653
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC[C@@H]1CCC(=O)C2=C3C(=O)C=C4NC(=O)[C@H](\C=C(C)/C(=O)O[C@H](C)[C@H](O)\C=C/1)[C@@]4(O)C3=CC(C)=C2O
> <INCHI_IDENTIFIER>
InChI=1S/C28H31NO8/c1-5-16-6-8-19(30)15(4)37-27(35)14(3)11-18-26(34)29-22-12-21(32)23-17(28(18,22)36)10-13(2)25(33)24(23)20(31)9-7-16/h6,8,10-12,15-16,18-19,30,33,36H,5,7,9H2,1-4H3,(H,29,34)/b8-6-,14-11-/t15-,16+,18+,19-,28+/m1/s1
> <INCHI_KEY>
NAKWTVLAAKACFD-KMZDPJHBSA-N
> <FORMULA>
C28H31NO8
> <MOLECULAR_WEIGHT>
509.555
> <EXACT_MASS>
509.204966962
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
68
> <JCHEM_AVERAGE_POLARIZABILITY>
51.72455753865957
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(9R,10E,12R,13R,16Z,18R,25R)-9-ethyl-4,12,25-trihydroxy-3,13,16-trimethyl-14-oxa-20-azatetracyclo[16.6.1.0^{5,24}.0^{21,25}]pentacosa-1,3,5(24),10,16,21-hexaene-6,15,19,23-tetrone
> <JCHEM_LOGP>
2.7514832209999986
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.213804871894965
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.859056309762861
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3160116383173306
> <JCHEM_POLAR_SURFACE_AREA>
150.23
> <JCHEM_REFRACTIVITY>
138.0831
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(9R,10E,12R,13R,16Z,18R,25R)-9-ethyl-4,12,25-trihydroxy-3,13,16-trimethyl-14-oxa-20-azatetracyclo[16.6.1.0^{5,24}.0^{21,25}]pentacosa-1,3,5(24),10,16,21-hexaene-6,15,19,23-tetrone
> <JCHEM_VEBER_RULE>
0
$$$$