Mrv0541 02231219472D
31 34 0 0 1 0 999 V2000
9.1518 -8.5654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4422 -7.3252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6010 -6.0473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6010 -6.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8865 -7.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1721 -6.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3815 -5.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8865 -5.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4214 -7.2904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3815 -7.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1721 -6.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8631 -6.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8998 -8.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6378 -5.0119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6010 -5.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4147 -8.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6568 -6.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1588 -8.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4277 -6.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6431 -8.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8747 -7.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4450 -4.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8679 -8.1557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0869 -4.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7015 -4.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5086 -3.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7649 -3.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4390 -8.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2139 -2.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5722 -2.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7229 -8.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23 1 1 1 0 0 0
1 28 1 0 0 0 0
2 28 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 1 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 11 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 1 0 0 0
10 12 1 0 0 0 0
13 18 1 0 0 0 0
14 22 1 0 0 0 0
14 24 1 6 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
20 23 1 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
M END
> <DATABASE_ID>
FDB023229
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)CCC[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24?,25?,26?,27?,28+,29-/m1/s1
> <INCHI_KEY>
XUGISPSHIFXEHZ-JUTJDYIZSA-N
> <FORMULA>
C29H48O2
> <MOLECULAR_WEIGHT>
428.6902
> <EXACT_MASS>
428.36543078
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
54.696553706104574
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl acetate
> <ALOGPS_LOGP>
7.40
> <JCHEM_LOGP>
7.554014441
> <ALOGPS_LOGS>
-7.48
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.003272146910708
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
129.76799999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.41e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl acetate
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB023229
> <GENERIC_NAME>
Cholesteryl acetate
$$$$