Mrv0541 08291401222D          

 52 55  0  0  1  0            999 V2000
    3.9189    6.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8310    3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817    3.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6711   -0.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212    5.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304    5.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439    6.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814    5.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689    4.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439    3.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061    3.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    0.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7399    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736    3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7662    2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    5.3556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0200    3.6215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5067    3.9260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9785   -0.0910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0314    3.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064    3.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064    2.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    2.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439    4.6412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0204    0.7330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9304    3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    1.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5095    1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189    4.6412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9120    4.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4745    2.9883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2831    3.9530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2061    4.6412    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061    1.7833    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2440   -0.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439    1.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    1.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1808    0.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858    2.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    5.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453    0.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    2.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645    4.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939    6.0701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5553    4.2492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005    3.2079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130    0.2847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    3.9267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623    1.5569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    3.9378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939    4.6409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 16  1  1  6  0  0  0
 16  8  1  0  0  0  0
 17  2  1  1  0  0  0
 17 13  1  0  0  0  0
 18  3  1  6  0  0  0
 19  4  1  0  0  0  0
 20 10  2  0  0  0  0
 21 11  2  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 23 10  1  0  0  0  0
 23 22  2  0  0  0  0
 24  9  1  0  0  0  0
 24 20  1  0  0  0  0
 25 12  1  0  0  0  0
 25 19  1  6  0  0  0
 26 14  1  0  0  0  0
 26 18  1  0  0  0  0
 27 12  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  1  0  0  0
 29 18  1  0  0  0  0
 30  5  1  0  0  0  0
 30  6  1  0  0  0  0
 30 13  1  0  0  0  0
 31 15  1  0  0  0  0
 31 17  1  0  0  0  0
 32 14  1  1  0  0  0
 32 30  1  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 19 35  1  6  0  0  0
 36 23  1  0  0  0  0
 37 27  2  0  0  0  0
 38 28  2  0  0  0  0
 31 39  1  1  0  0  0
 40  7  1  0  0  0  0
 24 40  1  6  0  0  0
 41 25  1  0  0  0  0
 41 28  1  0  0  0  0
 42 26  1  0  0  0  0
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 43 29  1  0  0  0  0
 43 32  1  0  0  0  0
 44 31  1  0  0  0  0
 44 32  1  0  0  0  0
 16 45  1  1  0  0  0
 17 46  1  6  0  0  0
 18 47  1  1  0  0  0
 19 48  1  6  0  0  0
 24 49  1  6  0  0  0
 25 50  1  6  0  0  0
 51 26  1  0  0  0  0
 29 52  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM003087

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@](C)(O)[C@@]1([H])CC(=O)OC2([H])C[C@]3(O[C@]([H])([C@@]([H])(C)CC[C@]([H])(OC)C4=CC(O)=C(Br)C=C4Br)[C@@]2([H])C)O[C@@](O)(CC(=O)O1)[C@]([H])(C)CC3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H46Br2O10/c1-16(8-9-24(40-7)20-10-23(36)22(34)11-21(20)33)29-18(3)26-14-32(43-29)30(5,6)13-17(2)31(39,44-32)15-28(38)41-25(19(4)35)12-27(37)42-26/h10-11,16-19,24-26,29,35-36,39H,8-9,12-15H2,1-7H3/t16-,17+,18-,19+,24-,25+,26?,29+,31-,32-/m0/s1

> <INCHI_KEY>
PIULICRFTROOFA-IPNHEGHDSA-N

> <FORMULA>
C32H46Br2O10

> <MOLECULAR_WEIGHT>
750.51

> <EXACT_MASS>
748.145772986

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
69.92214071231487

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4S,9R,13S,14R)-3-[(2S,5S)-5-(2,4-dibromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadecane-7,11-dione

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
6.803963362666666

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.517332198015742

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.535997254218708

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0342786881768538

> <JCHEM_POLAR_SURFACE_AREA>
140.98

> <JCHEM_REFRACTIVITY>
167.33610000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4S,9R,13S,14R)-3-[(2S,5S)-5-(2,4-dibromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadecane-7,11-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4127

> <NAME>
19-Bromoaplysiatoxin

> <CAS>
66648-18-8

> <TYPES>
Organic Compound; Organobromide; Ether; Ester; Bromide Compound; Marine Toxin; Bacterial Toxin; Animal Toxin; Natural Compound; PFAS

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