Mrv2104 06072104352D          

 26 29  0  0  1  0            999 V2000
   17.9272  -15.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6443  -13.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5897  -16.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1950  -16.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7984  -16.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3998  -15.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6356  -16.0532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2462  -16.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3447  -14.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6857  -16.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2044  -17.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9277  -15.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3836  -17.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6454  -14.3620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3934  -15.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9274  -14.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0172  -16.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8970  -15.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2144  -15.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2168  -14.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4999  -14.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5008  -15.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7932  -14.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3587  -13.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0612  -14.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8130  -13.5039    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>
PHUB002043

> <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-/m0/s1

> <INCHI_KEY>
CEYZNONDZLXUNG-RJPLPAITSA-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>
37.94606142117126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,8S)-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,8S)-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

$$$$