Mrv1572001241621402D
37 40 0 0 0 0 999 V2000
4.8340 -1.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7059 -2.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0587 -1.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3985 -0.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1173 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2035 1.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6931 -1.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5104 -1.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1868 -0.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3340 1.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0925 0.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4097 1.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1461 1.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3052 -0.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7416 -0.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4931 -0.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9295 -0.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0167 -1.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3695 -0.7739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0537 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8632 -0.1226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2416 0.6264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5855 0.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6779 1.0620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0219 0.5766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2060 1.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0386 -0.1494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3976 0.2861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4900 1.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8340 0.7218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3932 2.1231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7348 2.6151 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.8759 -1.4253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6734 0.0327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4392 1.4274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9582 1.8380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3022 1.3525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0 0 0 0
9 7 1 0 0 0 0
12 11 1 0 0 0 0
13 10 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
18 1 1 0 0 0 0
18 2 1 0 0 0 0
18 8 2 0 0 0 0
19 3 1 1 0 0 0
19 9 1 0 0 0 0
20 10 1 0 0 0 0
21 11 1 0 0 0 0
21 19 1 6 0 0 0
22 12 1 0 0 0 0
22 20 1 0 0 0 0
23 14 1 0 0 0 0
23 20 2 0 0 0 0
24 13 1 0 0 0 0
25 15 1 0 0 0 0
27 4 1 6 0 0 0
27 16 1 0 0 0 0
27 21 1 0 0 0 0
27 22 1 0 0 0 0
28 5 1 6 0 0 0
28 17 1 0 0 0 0
28 23 1 0 0 0 0
28 24 1 0 0 0 0
29 6 1 0 0 0 0
29 24 1 0 0 0 0
29 25 1 0 0 0 0
29 26 1 0 0 0 0
25 30 1 6 0 0 0
31 26 2 0 0 0 0
32 26 1 0 0 0 0
19 33 1 6 0 0 0
21 34 1 1 0 0 0
22 35 1 1 0 0 0
24 36 1 1 0 0 0
25 37 1 1 0 0 0
M CHG 1 32 -1
M END
> <DATABASE_ID>
MMDBc0047879
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](C)(CCC=C(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)C(C)(C([O-])=O)[C@]1([H])CC3
> <INCHI_IDENTIFIER>
InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,24-,25+,27-,28-,29?/m1/s1
> <INCHI_KEY>
MYWAIWDQTCHPTH-CKXAGKIBSA-M
> <FORMULA>
C29H45O3
> <MOLECULAR_WEIGHT>
441.677
> <EXACT_MASS>
441.337418889
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
77
> <JCHEM_AVERAGE_POLARIZABILITY>
53.88134994741405
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carboxylate
> <ALOGPS_LOGP>
6.71
> <JCHEM_LOGP>
6.598317999999999
> <ALOGPS_LOGS>
-5.40
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.716008813949259
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.590055980466473
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0380298101870595
> <JCHEM_POLAR_SURFACE_AREA>
60.36
> <JCHEM_REFRACTIVITY>
142.6239
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.85e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$