Mrv0541 05061308162D          

 27 30  0  0  0  0            999 V2000
   -0.5747    1.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654    0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    0.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056    0.8728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572    1.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357    1.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2873    0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804   -0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3886   -0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392   -1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157    0.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413    0.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771    1.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    0.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -0.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482   -0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -0.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651   -0.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481   -1.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471   -1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515   -1.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915   -1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169   -1.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  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 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029098

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CO)C1=C(C)C2(O)C(O)(C1)C1(C)CC(=O)OC22C(O)C(C)CCC12O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O7/c1-10-5-6-17(24)16(4)8-14(22)27-20(17,15(10)23)19(26)12(3)13(11(2)9-21)7-18(16,19)25/h10-11,15,21,23-26H,5-9H2,1-4H3

> <INCHI_KEY>
WIFHAKQJYHVTQK-UHFFFAOYSA-N

> <FORMULA>
C20H30O7

> <MOLECULAR_WEIGHT>
382.448

> <EXACT_MASS>
382.199153314

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.35598614087184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,8,12-tetrahydroxy-4-(1-hydroxypropan-2-yl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.0¹,⁸.0²,⁶]pentadec-3-en-14-one

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-0.9168906383333324

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.992129708199734

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.88764406367865

> <JCHEM_PKA_STRONGEST_BASIC>
-1.667969900893468

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
95.05329999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,8,12-tetrahydroxy-4-(1-hydroxypropan-2-yl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.0¹,⁸.0²,⁶]pentadec-3-en-14-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cinncassiol A

> <CAS>
73599-11-8

$$$$