Mrv1652306172222002D
34 37 0 0 1 0 999 V2000
-0.9665 3.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3377 3.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8218 4.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1616 4.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1278 2.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8106 2.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3447 5.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9620 3.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5256 3.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1498 3.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7135 3.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7104 1.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3665 1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1493 3.9658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8983 2.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2423 2.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3571 3.3145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4620 2.5654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8059 3.0509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5544 1.6442 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0338 6.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2741 2.4202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6180 2.9057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1817 3.3413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0544 2.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0226 1.0135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5402 6.7968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7834 6.2584 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.6556 4.6172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4531 3.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6596 1.7644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0862 2.2749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8347 0.8683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9938 3.1961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
7 4 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
14 1 1 6 0 0 0
14 4 1 0 0 0 0
15 12 2 0 0 0 0
15 13 1 0 0 0 0
16 8 1 0 0 0 0
16 12 1 0 0 0 0
17 5 1 0 0 0 0
17 14 1 6 0 0 0
18 6 1 0 0 0 0
19 9 1 0 0 0 0
20 13 1 0 0 0 0
21 7 1 0 0 0 0
22 18 1 0 0 0 0
22 19 1 0 0 0 0
22 20 1 0 0 0 0
23 2 1 6 0 0 0
23 10 1 0 0 0 0
23 15 1 0 0 0 0
23 19 1 0 0 0 0
24 3 1 6 0 0 0
24 11 1 0 0 0 0
24 17 1 0 0 0 0
24 18 1 0 0 0 0
25 16 2 0 0 0 0
20 26 1 1 0 0 0
27 21 2 0 0 0 0
28 21 1 0 0 0 0
14 29 1 1 0 0 0
17 30 1 1 0 0 0
18 31 1 1 0 0 0
19 32 1 1 0 0 0
20 33 1 6 0 0 0
22 34 1 6 0 0 0
M CHG 1 28 -1
M END
> <DATABASE_ID>
MMDBc0055636
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h12,14,17-20,22,26H,4-11,13H2,1-3H3,(H,27,28)/p-1/t14-,17-,18+,19+,20-,22+,23+,24-/m1/s1
> <INCHI_KEY>
CFLVYJJIZHNITM-NLXMLWGDSA-M
> <FORMULA>
C24H35O4
> <MOLECULAR_WEIGHT>
387.541
> <EXACT_MASS>
387.254083187
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
63
> <JCHEM_AVERAGE_POLARIZABILITY>
44.86267438999662
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4R)-4-[(1S,2R,9R,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]pentanoate
> <JCHEM_LOGP>
3.874971990333334
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
17.141194679412056
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.595945033850717
> <JCHEM_PKA_STRONGEST_BASIC>
-0.6353903268806523
> <JCHEM_POLAR_SURFACE_AREA>
77.42999999999999
> <JCHEM_REFRACTIVITY>
119.9095
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2R,9R,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]pentanoate
> <JCHEM_VEBER_RULE>
0
$$$$