Mrv0541 02241212562D          

 31 34  0  0  0  0            999 V2000
   -4.1545   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -1.9152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1545   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -1.9152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4400   -1.0902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7255   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111   -1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822    0.5598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2966    0.1474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2966   -0.6777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1323   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822    1.3849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8468    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902    1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5834   -2.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545   -3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966   -1.5027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -2.7402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 15 10  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  2  0  0  0  0
 11 12  1  0  0  0  0
 14 11  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  1  0  0  0  0
 13 19  1  1  0  0  0
 13 17  1  0  0  0  0
 19 18  1  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 23  2  0  0  0  0
 19 25  1  6  0  0  0
 14 26  1  1  0  0  0
  6 27  1  1  0  0  0
  3 28  1  1  0  0  0
  4 29  1  0  0  0  0
 15 30  1  6  0  0  0
  5 31  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM026342

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCC=C(C)C)[C@@]1(C)CC=C1C2=CC[C@@]2([H])C(C)[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,10,14,19-20,22-24,26,29H,7,9,11-13,15-17H2,1-6H3/t19-,20?,22-,23+,24+,26+,27-,28+/m1/s1

> <INCHI_KEY>
KOCCENHALVMYOT-UTTOWGKWSA-N

> <FORMULA>
C28H44O

> <MOLECULAR_WEIGHT>
396.6484

> <EXACT_MASS>
396.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
51.05229597753738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-ol

> <ALOGPS_LOGP>
7.29

> <JCHEM_LOGP>
6.6667028943333335

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.022565251741458

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0393299588882865

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
126.78809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
31-Nordehydrolanosterol

$$$$