Mrv1652306131722052D          

 38 41  0  0  1  0            999 V2000
    7.8103    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9853    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5004    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5004    0.5701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7553   -0.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5623   -0.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1143    0.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8172   -1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6242   -1.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8791   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3271   -2.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5201   -2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652   -1.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543    0.3401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6993   -0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1843   -1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    0.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676    1.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676    0.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6065   -0.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4952   -0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1475   -1.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0610   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8020    2.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5557    2.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6419    3.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2231    2.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  6  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  2  0  0  0  0
 27 30  1  0  0  0  0
 16 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
  4 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11260

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1C[C@@]2(OC(C)=O)[C@H]([C@H]1OC(=O)C1=CC=CC=C1)[C@@H](OC(C)=O)C(=C)CC[C@H]1[C@@H](\C=C(C)\C2=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H38O7/c1-17-13-14-23-24(30(23,6)7)15-18(2)28(34)31(38-21(5)33)16-19(3)27(25(31)26(17)36-20(4)32)37-29(35)22-11-9-8-10-12-22/h8-12,15,19,23-27H,1,13-14,16H2,2-7H3/b18-15+/t19-,23-,24+,25-,26-,27-,31+/m0/s1

> <INCHI_KEY>
JPYYWXPAHJBKJX-VWSFRBHVSA-N

> <FORMULA>
C31H38O7

> <MOLECULAR_WEIGHT>
522.638

> <EXACT_MASS>
522.261753564

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.45801221354876

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3E,5R,7S,11R,12R,13S,14S)-1,11-bis(acetyloxy)-3,6,6,14-tetramethyl-10-methylidene-2-oxotricyclo[10.3.0.0^{5,7}]pentadec-3-en-13-yl benzoate

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
5.709693758999999

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.549542078183968

> <JCHEM_POLAR_SURFACE_AREA>
95.97000000000003

> <JCHEM_REFRACTIVITY>
141.4675

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3E,5R,7S,11R,12R,13S,14S)-1,11-bis(acetyloxy)-3,6,6,14-tetramethyl-10-methylidene-2-oxotricyclo[10.3.0.0^{5,7}]pentadec-3-en-13-yl benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11260

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Diacetyl benzoyl lathyrol

> <PRODUCTS>
Ageless Foundation 23; Gongjinhyang Seol Whitening Intensive; Gongjinhyang Seol Whitening Jinaek Program; Isaknox Wx2 Whitening Revolution Sunblock; O HUI white-skin science white calming mask; The History Of Whoo Gongjinhyang Mi Luxury Bb

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