Mrv1652309112119422D
27 31 0 0 0 0 999 V2000
1.3895 -1.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7494 -2.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2812 -1.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0934 -2.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3737 -2.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1858 -3.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7176 -2.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5297 -2.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8100 -3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2782 -3.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4661 -3.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9343 -4.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1221 -4.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8418 -3.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0297 -3.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3784 -3.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6955 -3.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9249 -2.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1640 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5969 -1.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8035 -1.8029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6221 -3.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9024 -4.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6949 -4.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7217 -5.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9458 -5.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4395 -4.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
6 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
5 14 1 0 0 0 0
14 15 1 0 0 0 0
2 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
2 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 3 0 0 0 0
18 21 1 0 0 0 0
9 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
23 27 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0257039
> <DATABASE_NAME>
hmdb
> <SMILES>
CC12CCC3C(CC=C4C=C(CCC34)OC3CCCC3)C1CCC2(O)C#C
> <INCHI_IDENTIFIER>
InChI=1S/C25H34O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,8,16,18,20-23,26H,4-7,9-15H2,2H3
> <INCHI_KEY>
PCJFRMOEZQQSAX-UHFFFAOYSA-N
> <FORMULA>
C25H34O2
> <MOLECULAR_WEIGHT>
366.545
> <EXACT_MASS>
366.255880335
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
61
> <JCHEM_AVERAGE_POLARIZABILITY>
44.051925752423585
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-(cyclopentyloxy)-14-ethynyl-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-5,7-dien-14-ol
> <ALOGPS_LOGP>
4.88
> <JCHEM_LOGP>
4.3155537566666675
> <ALOGPS_LOGS>
-5.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
17.594925500188626
> <JCHEM_PKA_STRONGEST_BASIC>
-1.663451704284852
> <JCHEM_POLAR_SURFACE_AREA>
29.46
> <JCHEM_REFRACTIVITY>
111.13369999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.11e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-(cyclopentyloxy)-14-ethynyl-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-5,7-dien-14-ol
> <JCHEM_VEBER_RULE>
1
$$$$