Mrv1652304091821532D          

 37 42  0  0  0  0            999 V2000
    0.0894    0.0773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8036    0.4808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0787   -0.7406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6213    0.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858    0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    0.0629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8073    1.3059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6319   -1.1477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5001   -0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392    0.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177    1.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287    0.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287    1.3022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2214    1.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462   -0.7334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6319   -1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287    2.1308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0605   -1.1441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3534   -2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536    1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429    2.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641   -1.9691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7712   -0.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676   -0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536    2.1273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7712   -2.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4890   -1.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679    2.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4890   -1.9691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2034   -2.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -0.3691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752   -1.5905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537   -0.3619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6391   -0.2905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534   -1.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713   -2.8191    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
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  6  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  1  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
 30 31  1  1  0  0  0
  6  9  1  0  0  0  0
 10 15  1  0  0  0  0
 12 13  1  0  0  0  0
 20 23  1  0  0  0  0
 22 26  1  0  0  0  0
 28 30  1  0  0  0  0
  2 32  1  6  0  0  0
  3 33  1  6  0  0  0
  6 34  1  6  0  0  0
  8 35  1  1  0  0  0
 15 36  1  6  0  0  0
 23 37  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM018239

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC(=O)[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,24+,25+,26-,27-/m1/s1

> <INCHI_KEY>
QOLRLLFJMZLYQJ-LOBDNJQFSA-N

> <FORMULA>
C27H42O4

> <MOLECULAR_WEIGHT>
430.629

> <EXACT_MASS>
430.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.47220884458741

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-16'-hydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-10'-one

> <JCHEM_LOGP>
4.665601574000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.29639621979015

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3560750355801936

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
120.1091

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-16'-hydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-10'-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Hecogenin

> <CAS>
467-55-0

$$$$