Mrv1652305221921272D
32 34 0 0 1 0 999 V2000
-0.9747 5.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2602 4.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3978 6.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5977 4.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4527 4.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1687 5.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1277 4.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4542 5.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8832 5.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6798 5.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6949 7.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9768 6.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7838 6.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4399 8.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3984 6.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2053 6.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3207 4.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0809 7.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2602 5.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1428 6.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5977 5.4530 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4248 5.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3358 7.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6329 8.4239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3121 5.8655 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6178 6.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0658 5.5299 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3780 9.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8832 5.0405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1850 9.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6202 6.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1028 6.8105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 6 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
13 12 2 0 0 0 0
14 11 1 0 0 0 0
16 15 1 0 0 0 0
17 7 1 0 0 0 0
19 1 1 0 0 0 0
19 2 1 0 0 0 0
19 8 1 0 0 0 0
20 3 1 0 0 0 0
20 11 1 0 0 0 0
21 4 1 6 0 0 0
21 9 1 0 0 0 0
22 10 2 0 0 0 0
22 12 1 0 0 0 0
13 23 1 4 0 0 0
23 18 1 0 0 0 0
23 20 2 0 0 0 0
24 14 1 0 0 0 0
24 18 1 0 0 0 0
25 15 1 0 0 0 0
25 21 1 1 0 0 0
26 16 1 0 0 0 0
26 22 1 0 0 0 0
27 5 1 1 0 0 0
27 17 1 0 0 0 0
27 25 1 0 0 0 0
27 26 1 0 0 0 0
24 28 1 1 0 0 0
21 29 1 1 0 0 0
24 30 1 6 0 0 0
25 31 1 6 0 0 0
32 26 1 0 0 0 0
M END
> <DATABASE_ID>
FDB023943
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](C)(CCCC(C)C)[C@@]1([H])CCC2([H])C(C=CC3=C(C)CC[C@]([H])(O)C3)=CCC[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/t21-,24+,25-,26?,27-/m1/s1
> <INCHI_KEY>
YUGCAAVRZWBXEQ-CJJWQTMXSA-N
> <FORMULA>
C27H44O
> <MOLECULAR_WEIGHT>
384.6377
> <EXACT_MASS>
384.33921603
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
72
> <JCHEM_AVERAGE_POLARIZABILITY>
49.26113325725231
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S)-3-{2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl}-4-methylcyclohex-3-en-1-ol
> <ALOGPS_LOGP>
7.38
> <JCHEM_LOGP>
7.067527084333333
> <ALOGPS_LOGS>
-6.01
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.3144263764392
> <JCHEM_PKA_STRONGEST_BASIC>
-1.3490699029454927
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
124.29699999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.74e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S)-3-{2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl}-4-methylcyclohex-3-en-1-ol
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB023943
> <GENERIC_NAME>
Previtamin D3
$$$$