Mrv1572004261601332D          

 30 35  0  0  0  0            999 V2000
    1.5507   -1.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230   -0.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2951    2.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539   -0.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980    2.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645    1.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2490    0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736   -0.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321    1.8001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4356    1.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    0.6213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3563    2.0899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9203    0.5483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5363    0.9111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8850    1.0219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7113    1.7173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1873    2.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234    1.8200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9692    2.1531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5842   -0.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054    1.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122    2.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693    2.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634    2.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785    2.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460    1.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497    2.9648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1166    1.0874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    1.2723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  6  0  0  0
 10  6  1  0  0  0  0
 12  4  1  6  0  0  0
 12 11  1  0  0  0  0
 13  5  1  6  0  0  0
 14  8  1  0  0  0  0
 14  9  1  6  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 17 15  1  0  0  0  0
 18 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 15 21  1  6  0  0  0
 16 22  1  6  0  0  0
 17 23  1  6  0  0  0
 24 18  1  0  0  0  0
 19 25  1  6  0  0  0
 20 26  1  6  0  0  0
 27 13  1  0  0  0  0
 27 14  1  0  0  0  0
 28 18  1  0  0  0  0
 28 20  1  0  0  0  0
 10 29  1  6  0  0  0
 30 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030511

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(C)CC[C@@]2(O)[C@]3(C)C4([H])[C@]5(C[C@@]3(O)[C@@]3(O)[C@@](C)(O5)C4(O)O[C@@]3(O)[C@@]12O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O8/c1-9(2)14-8-16(22)12(4)11(14)18(24)13(5,27-14)19(16,25)20(26,28-18)17(23)10(3)6-7-15(12,17)21/h9-11,21-26H,6-8H2,1-5H3/t10-,11?,12-,13-,14-,15+,16-,17+,18?,19-,20-/m0/s1

> <INCHI_KEY>
KFWCNRCQYZWAFT-RRAXAFOTSA-N

> <FORMULA>
C20H30O8

> <MOLECULAR_WEIGHT>
398.452

> <EXACT_MASS>
398.194067926

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
0.0

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,7S,8R,9S,10R,11S,13S,15R)-3,7,15-trimethyl-13-(propan-2-yl)-14,16-dioxahexacyclo[7.6.1.0²,¹³.0³,¹¹.0⁴,⁸.0¹⁰,¹⁵]hexadecane-1,4,8,9,10,11-hexol

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.5279166703333344

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.622073690856203

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.593406647599789

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6404309880927066

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
92.65029999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,7S,8R,9S,10R,11S,13S,15R)-13-isopropyl-3,7,15-trimethyl-14,16-dioxahexacyclo[7.6.1.0²,¹³.0³,¹¹.0⁴,⁸.0¹⁰,¹⁵]hexadecane-1,4,8,9,10,11-hexol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cinncassiol E

> <CAS>
98751-76-9

$$$$