ChEBI
  Mrv0541 02241222362D          

 35 38  0  0  1  0            999 V2000
   10.8351   -8.6256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5534   -9.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1244   -9.0446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8276   -7.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2753   -8.6182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5422   -9.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1244   -9.8676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4098   -8.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0084   -8.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5496   -7.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2791   -7.7839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7231   -8.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8426  -10.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4098  -10.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7066   -9.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0011   -7.3687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2529   -6.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7231   -7.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7066   -9.8676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8924  -11.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9534  -11.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0048   -6.5532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9995  -10.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7119   -6.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3016   -6.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4151   -6.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4151   -7.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4925   -7.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9003   -6.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9003   -8.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2753   -9.4262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1206  -10.6757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8129   -7.3649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0048   -5.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8283   -9.5779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  1  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 13  1  0  0  0  0
 10 11  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
  5 31  1  6  0  0  0
  7 32  1  6  0  0  0
 16 33  1  6  0  0  0
 22 34  1  1  0  0  0
  1 35  1  6  0  0  0
M  END
> <DATABASE_ID>
YMDB00795

> <DATABASE_NAME>
YMDB

> <SMILES>
[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h11,19-20,22-26,30H,8-10,12-18H2,1-7H3/t20-,22-,23+,24+,25+,26+,28-,29-/m1/s1

> <INCHI_KEY>
UVNXFLZMQCAWCP-RCTKLBHESA-N

> <FORMULA>
C29H50O

> <MOLECULAR_WEIGHT>
414.7067

> <EXACT_MASS>
414.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.27821686535964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,7R,11R,14R,15R)-2,6,6,15-tetramethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
7.61

> <JCHEM_LOGP>
7.855862706999998

> <ALOGPS_LOGS>
-7.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.55417898387174

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8068021124545001

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
129.48619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4-dimethylzymosterol

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB00795

> <GENERIC_NAME>
4,4-dimethyl-5alpha-cholest-7-en-3beta-ol

> <SYNONYMS>
4,4-dimethyl-5alpha-cholest-7-en-3beta-ol

$$$$