Mrv0541 02241210582D          

 50 56  0  0  0  0            999 V2000
   -1.6261   -1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261   -2.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118   -3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -2.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154   -3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -2.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515   -1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515   -0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703   -0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614    1.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417   -3.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247   -3.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990   -3.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -0.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -3.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -2.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    0.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703   -0.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901    1.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560   -2.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717   -3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560   -1.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4860   -2.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044   -3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044   -3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4860   -4.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717   -3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9201   -4.2719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201    1.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044    2.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201    3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201    3.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044    4.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901    3.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901    3.0333    0.0000 C   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
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 29  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
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 23 34  1  0  0  0  0
 32 33  1  0  0  0  0
 33 43  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  2  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030130

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(COC(=O)C2=CC=CC=C2)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(=O)C2=CC=C(N)C=C2)C(C)(C)C1CC4O

> <INCHI_IDENTIFIER>
InChI=1S/C44H59NO5/c1-39(2)33-25-32(46)36-31(42(33,5)19-18-35(39)50-38(48)29-13-15-30(45)16-14-29)17-20-43(6)34-26-40(3,21-22-41(34,4)23-24-44(36,43)7)27-49-37(47)28-11-9-8-10-12-28/h8-16,32-35,46H,17-27,45H2,1-7H3

> <INCHI_KEY>
PRAFKBSUIBLSSV-UHFFFAOYSA-N

> <FORMULA>
C44H59NO5

> <MOLECULAR_WEIGHT>
681.943

> <EXACT_MASS>
681.439324003

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
80.14132261393692

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-[(benzoyloxy)methyl]-6-hydroxy-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicen-3-yl 4-aminobenzoate

> <ALOGPS_LOGP>
7.57

> <JCHEM_LOGP>
9.009574529333332

> <ALOGPS_LOGS>
-6.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.68199174769962

> <JCHEM_PKA_STRONGEST_BASIC>
2.7969860822410726

> <JCHEM_POLAR_SURFACE_AREA>
98.85

> <JCHEM_REFRACTIVITY>
199.2752999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[(benzoyloxy)methyl]-6-hydroxy-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-yl 4-aminobenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
7-Epizucchini factor A

> <CAS>
308811-92-9

> <SYNONYMS>
Zucchini factor A

$$$$