Mrv1652309072202162D          

 42 45  0  0  1  0            999 V2000
    2.0733    2.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377    1.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    1.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2226    1.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -0.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -0.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520   -1.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2135   -2.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2693   -3.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157   -3.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294   -4.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1518   -3.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0860   -1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7390   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -1.2680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3160   -0.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909   -0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430   -0.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529    0.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2558    2.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488    1.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1939    1.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1171   -1.0380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4648   -0.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239    0.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723    1.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6037   -2.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6037   -1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 34 24  1  6  0  0  0
 16 34  1  0  0  0  0
 34 35  1  0  0  0  0
  6 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 10 40  1  0  0  0  0
  9 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240451

> <DATABASE_NAME>
NP-MRD

> <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(COC(C)=O)=C/C[C@H]1[C@@H](\C=C(C)\C2=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O9/c1-18-15-26-25(32(26,6)7)14-13-24(17-39-20(3)34)29(40-21(4)35)27-28(41-31(38)23-11-9-8-10-12-23)19(2)16-33(27,30(18)37)42-22(5)36/h8-13,15,19,25-29H,14,16-17H2,1-7H3/b18-15+,24-13-/t19-,25-,26+,27+,28-,29-,33+/m0/s1

> <INCHI_KEY>
ARUXHDLPKVRONO-OQMOLIDASA-N

> <FORMULA>
C33H40O9

> <MOLECULAR_WEIGHT>
580.674

> <EXACT_MASS>
580.267232868

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
61.66468719553167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3E,5R,7S,9Z,11R,12R,13S,14S)-1,11-bis(acetyloxy)-10-[(acetyloxy)methyl]-3,6,6,14-tetramethyl-2-oxotricyclo[10.3.0.0^{5,7}]pentadeca-3,9-dien-13-yl benzoate

> <JCHEM_LOGP>
4.8121143423333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.536500917581193

> <JCHEM_POLAR_SURFACE_AREA>
122.27000000000004

> <JCHEM_REFRACTIVITY>
153.46620000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3E,5R,7S,9Z,11R,12R,13S,14S)-1,11-bis(acetyloxy)-10-[(acetyloxy)methyl]-3,6,6,14-tetramethyl-2-oxotricyclo[10.3.0.0^{5,7}]pentadeca-3,9-dien-13-yl benzoate

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0240451

> <GENERIC_NAME>
(1r,3e,5r,7s,9z,11r,12r,13s,14s)-1,11-bis(acetyloxy)-10-[(acetyloxy)methyl]-3,6,6,14-tetramethyl-2-oxotricyclo[10.3.0.0⁵,⁷]pentadeca-3,9-dien-13-yl benzoate

$$$$