Mrv1572001241622292D
36 39 0 0 0 0 999 V2000
4.8340 -1.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7059 -2.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0587 -1.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3985 -0.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1173 -0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6931 -1.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5104 -0.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1868 -0.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3340 1.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1461 1.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0925 0.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4097 1.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3052 -0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7416 0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4931 -0.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9295 -0.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7703 2.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0167 -1.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3695 -0.5306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0537 1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4900 1.4506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8632 0.1206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2416 0.8697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6779 1.3054 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5855 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0219 0.8199 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0386 0.0938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3976 0.5295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5825 2.3717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8340 0.9651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8759 -1.1819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9582 2.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6734 0.2761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4392 1.6707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2098 0.6747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3022 1.5958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
8 6 1 0 0 0 0
10 9 1 0 0 0 0
12 11 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
18 1 1 0 0 0 0
18 2 1 0 0 0 0
18 7 2 0 0 0 0
19 3 1 1 0 0 0
19 8 1 0 0 0 0
20 9 1 0 0 0 0
21 17 1 1 0 0 0
22 11 1 0 0 0 0
22 19 1 6 0 0 0
23 12 1 0 0 0 0
23 20 1 0 0 0 0
24 10 1 0 0 0 0
24 21 1 0 0 0 0
25 13 1 0 0 0 0
25 20 2 0 0 0 0
26 14 1 0 0 0 0
26 21 1 0 0 0 0
27 4 1 6 0 0 0
27 15 1 0 0 0 0
27 22 1 0 0 0 0
27 23 1 0 0 0 0
28 5 1 6 0 0 0
28 16 1 0 0 0 0
28 24 1 0 0 0 0
28 25 1 0 0 0 0
29 17 1 0 0 0 0
26 30 1 6 0 0 0
19 31 1 6 0 0 0
21 32 1 6 0 0 0
22 33 1 1 0 0 0
23 34 1 1 0 0 0
24 35 1 1 0 0 0
26 36 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0047880
> <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@@]([H])(CO)[C@]1([H])CC3
> <INCHI_IDENTIFIER>
InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,19,21-24,26,29-30H,6,8-17H2,1-5H3/t19-,21+,22-,23+,24+,26+,27-,28+/m1/s1
> <INCHI_KEY>
ORZKEIGPXNMCHC-NUESBDPTSA-N
> <FORMULA>
C28H46O2
> <MOLECULAR_WEIGHT>
414.674
> <EXACT_MASS>
414.349780721
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
76
> <JCHEM_AVERAGE_POLARIZABILITY>
52.65580444370327
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5S,6R,7S,11R,14R,15R)-6-(hydroxymethyl)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol
> <ALOGPS_LOGP>
5.55
> <JCHEM_LOGP>
5.633502661333333
> <ALOGPS_LOGS>
-5.13
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.59369511512546
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.750839275122246
> <JCHEM_PKA_STRONGEST_BASIC>
-2.6325899108555157
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
127.50139999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.05e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6R,7S,11R,14R,15R)-6-(hydroxymethyl)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol
> <JCHEM_VEBER_RULE>
0
$$$$