Mrv2104 06072104352D          

 26 29  0  0  1  0            999 V2000
   18.3437  -18.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0108  -18.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8806  -16.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1543  -15.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7247  -14.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1496  -18.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1493  -17.3283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8643  -18.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4400  -18.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8638  -16.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5741  -18.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4374  -16.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5738  -17.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7253  -18.1505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6691  -17.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7277  -17.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4512  -19.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2768  -19.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4398  -16.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0158  -16.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0154  -16.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7251  -15.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3007  -15.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0111  -19.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3004  -14.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5862  -16.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
 14  2  1  6  0  0  0
  2 24  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  2  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  6  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 14 16  1  0  0  0  0
 16 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002042

> <DATABASE_NAME>
phytohub

> <SMILES>
CO[C@H]1C2OC(=O)[C@@]3(CCCC(C)(C)C23)C2=C1C=C(C(C)C)C(=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O5/c1-10(2)11-9-12-13(15(23)14(11)22)21-8-6-7-20(3,4)18(21)17(16(12)25-5)26-19(21)24/h9-10,16-18H,6-8H2,1-5H3/t16-,17?,18?,21+/m1/s1

> <INCHI_KEY>
CEYZNONDZLXUNG-XFYJMZHFSA-N

> <FORMULA>
C21H26O5

> <MOLECULAR_WEIGHT>
358.434

> <EXACT_MASS>
358.178023937

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.7161614923951426e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
38.07883572887383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,8R)-8-methoxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2(7),5-diene-3,4,15-trione

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.6780459253333326

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.172457333166413

> <JCHEM_POLAR_SURFACE_AREA>
69.67

> <JCHEM_REFRACTIVITY>
96.49659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,8R)-5-isopropyl-8-methoxy-11,11-dimethyl-16-oxatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2(7),5-diene-3,4,15-trione

> <JCHEM_VEBER_RULE>
0

$$$$