Structure #1
Mrv0541 02241222272D
33 36 0 0 0 0 999 V2000
10.2269 -6.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5043 -6.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5043 -7.7565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2269 -8.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9262 -7.7565 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6411 -8.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3715 -7.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3715 -6.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6411 -6.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9262 -6.9174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6411 -5.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3715 -5.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0708 -5.7130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0708 -6.5211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8555 -6.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3218 -6.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8555 -5.4566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0708 -4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9262 -6.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0708 -7.3525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5782 -5.0525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9241 -8.5352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7715 -8.1870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2845 -4.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9990 -4.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7134 -4.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7134 -5.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4279 -4.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5700 -4.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8555 -4.6096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1411 -4.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2269 -8.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5125 -9.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14 13 1 0 0 0 0
17 13 1 0 0 0 0
12 13 1 0 0 0 0
13 18 1 1 0 0 0
8 14 1 0 0 0 0
15 14 1 0 0 0 0
14 20 1 6 0 0 0
11 9 1 0 0 0 0
10 9 1 0 0 0 0
8 9 2 0 0 0 0
7 8 1 0 0 0 0
5 10 1 0 0 0 0
10 19 1 1 0 0 0
1 10 1 0 0 0 0
16 17 1 0 0 0 0
30 17 1 0 0 0 0
17 21 1 6 0 0 0
11 12 1 0 0 0 0
16 15 1 0 0 0 0
6 7 1 0 0 0 0
4 5 1 0 0 0 0
6 5 1 0 0 0 0
2 1 1 0 0 0 0
3 4 1 0 0 0 0
3 2 1 0 0 0 0
5 22 1 6 0 0 0
3 23 1 1 0 0 0
29 24 1 0 0 0 0
25 24 1 0 0 0 0
26 25 2 0 0 0 0
27 26 1 0 0 0 0
28 26 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 6 0 0 0
4 32 1 0 0 0 0
32 33 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0033055
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(CO)[C@]1([H])CC3)[C@H](C)CCC=C(C)C
> <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-BZBPNLPVSA-N
> <FORMULA>
C28H46O2
> <MOLECULAR_WEIGHT>
414.6636
> <EXACT_MASS>
414.349780716
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
52.74668091424375
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5S,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>
127.50139999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.05e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
zymosterol intermediate 1a
> <JCHEM_VEBER_RULE>
0
$$$$