Mrv0541 02241203482D 32 35 0 0 1 0 999 V2000 16.7803 -9.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4315 -9.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3206 -10.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5553 -10.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4415 -11.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6761 -11.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5642 -12.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8353 -13.1612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.9881 -13.9756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3542 -14.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5778 -14.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9486 -14.7590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0938 -15.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4626 -16.1076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6835 -15.8263 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5388 -15.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1756 -14.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0573 -16.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9957 -16.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1861 -16.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8727 -15.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4989 -15.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8068 -13.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4333 -13.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0672 -12.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7989 -14.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1561 -13.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4009 -14.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2220 -14.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6885 -12.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0264 -11.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1948 -9.3914 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 2 32 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 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 30 1 1 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 28 1 6 0 0 0 10 11 2 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 1 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 6 0 0 0 14 20 1 1 0 0 0 15 16 1 0 0 0 0 15 18 1 1 0 0 0 16 17 1 0 0 0 0 21 22 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 28 29 2 0 0 0 0 M END > <DATABASE_ID> FDB030471 > <DATABASE_NAME> foodb > <SMILES> CC(C)CCCC(C)C1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3 > <INCHI_IDENTIFIER> InChI=1S/C30H50O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h19-22,25-26,32H,8-18H2,1-7H3/t21?,22?,25?,26-,28+,29+,30+/m0/s1 > <INCHI_KEY> MKMLAQLNFVFNRK-XQVXCQOBSA-N > <FORMULA> C30H50O2 > <MOLECULAR_WEIGHT> 442.7168 > <EXACT_MASS> 442.381080844 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_AVERAGE_POLARIZABILITY> 56.12474381269773 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,5S,11S,15R)-5-hydroxy-2,6,6,15-tetramethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-11-carbaldehyde > <ALOGPS_LOGP> 6.74 > <JCHEM_LOGP> 7.145328349 > <ALOGPS_LOGS> -6.04 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 19.55378682543879 > <JCHEM_PKA_STRONGEST_BASIC> -0.8069734690904996 > <JCHEM_POLAR_SURFACE_AREA> 37.3 > <JCHEM_REFRACTIVITY> 134.4865 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.01e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,5S,11S,15R)-5-hydroxy-2,6,6,15-tetramethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-11-carbaldehyde > <JCHEM_VEBER_RULE> 1 > <FOODB_ID> FDB030471 > <GENERIC_NAME> 4,4-dimethyl-14α-formyl-5α-cholesta-8-en-3β-ol $$$$