Mrv0541 02241205382D          

 29 32  0  0  0  0            999 V2000
    1.7789    1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897    1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3749    1.8204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    0.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869   -0.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415    0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737    0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825   -0.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861   -1.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446   -0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -1.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -0.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690   -2.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -0.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481   -1.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184   -0.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820    0.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -0.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4932   -0.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210   -1.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0103   -1.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873   -2.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722    0.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    1.1846    0.0000 O   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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 20 27  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3090

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)OC1C2CCC3C1(CC2(C)O)CC(O)C1(O)C(CC(O)C1(C)C)C3(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3

> <INCHI_KEY>
NXCYBYJXCJWMRY-UHFFFAOYSA-N

> <FORMULA>
C22H36O7

> <MOLECULAR_WEIGHT>
412.517

> <EXACT_MASS>
412.246103506

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.06409474314314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁸]hexadecan-16-yl acetate

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
-0.7732914089999983

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.090123969865935

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.059166218188096

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9372971779483015

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
104.1041

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁸]hexadecan-16-yl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3090

> <NAME>
Grayanotoxin I

> <CAS>
4720-09-6

> <SYNONYMS>
(3beta,6beta,14R)-3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl acetate

> <TYPES>
Organic Compound; Ether; Ester; Plant Toxin; Natural Compound

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