Mrv1652305142121502D
43 46 0 0 1 0 999 V2000
-3.4316 0.0525 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
-2.0400 1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2124 -0.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0704 -1.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1146 -0.5775 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
-2.9467 0.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2109 -1.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5961 -1.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4658 -0.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1481 -0.9516 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
4.9151 -0.9012 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
3.5724 1.2375 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
0.7145 1.2375 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
-0.0862 0.0045 0.0000 C 0 0 0 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
-0.8932 -0.1670 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
5.4454 -1.5332 0.0000 C 0 0 1 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
-0.7537 1.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1262 0.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2579 -1.3900 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
-1.3057 0.5475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1633 -2.3085 0.0000 O 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
-0.9252 1.9675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4011 -2.2024 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
-0.0432 1.6489 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
5.7276 -0.7580 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
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
31 27 1 0 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 1 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
27 35 1 6 0 0 0
28 36 1 6 0 0 0
37 29 2 0 0 0 0
38 31 1 0 0 0 0
22 39 1 6 0 0 0
24 40 1 1 0 0 0
26 41 1 1 0 0 0
27 42 1 6 0 0 0
28 43 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0001634
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](O)(CC[C@]1(C)[C@@]([H])(O)CC[C@]2(C)C(=C)[C@]([H])(C[C@@]3([H])C(=O)N(C4=CC=CC=C34)C(C)(C)C=C)CC[C@@]12[H])C(C)(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C33H49NO4/c1-9-30(3,4)34-25-13-11-10-12-23(25)24(29(34)37)20-22-14-15-26-32(7,21(22)2)18-17-28(36)33(26,8)19-16-27(35)31(5,6)38/h9-13,22,24,26-28,35-36,38H,1-2,14-20H2,3-8H3/t22-,24+,26+,27-,28-,32+,33-/m0/s1
> <INCHI_KEY>
FHMUMBXUKWMPHG-NWWFIIQASA-N
> <FORMULA>
C33H49NO4
> <MOLECULAR_WEIGHT>
523.758
> <EXACT_MASS>
523.366159062
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
87
> <JCHEM_AVERAGE_POLARIZABILITY>
61.79229007994475
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R)-3-{[(2S,4aR,5S,6S,8aS)-5-[(3S)-3,4-dihydroxy-4-methylpentyl]-6-hydroxy-5,8a-dimethyl-1-methylidene-decahydronaphthalen-2-yl]methyl}-1-(2-methylbut-3-en-2-yl)-2,3-dihydro-1H-indol-2-one
> <ALOGPS_LOGP>
5.61
> <JCHEM_LOGP>
5.068041208000001
> <ALOGPS_LOGS>
-5.20
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.857974977587364
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.164466599551304
> <JCHEM_PKA_STRONGEST_BASIC>
-0.6537168159089458
> <JCHEM_POLAR_SURFACE_AREA>
81.0
> <JCHEM_REFRACTIVITY>
153.234
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.31e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-{[(2S,4aR,5S,6S,8aS)-5-[(3S)-3,4-dihydroxy-4-methylpentyl]-6-hydroxy-5,8a-dimethyl-1-methylidene-hexahydro-2H-naphthalen-2-yl]methyl}-1-(2-methylbut-3-en-2-yl)-3H-indol-2-one
> <JCHEM_VEBER_RULE>
0
$$$$