Mrv0541 08291401212D          

 45 49  0  0  1  0            999 V2000
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    2.6675   -1.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005    0.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -3.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7058   -2.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644   -3.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972   -2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -2.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275   -0.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8797   -0.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918    0.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795   -1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723   -2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -0.2945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1966    1.8503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0493    0.7037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4552    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149    1.7070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6300    0.5385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8611    1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716   -0.1168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0637   -1.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346    1.3580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3873    0.2114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2069   -0.2662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9957   -1.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0512   -0.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013    2.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962    2.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494    2.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387   -1.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741   -1.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417    0.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801   -0.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753   -0.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409    0.1363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586    2.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162    1.0079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563    2.4580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920    1.0308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196   -0.8629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 14  1  1  0  0  0  0
 15  2  1  0  0  0  0
 16  9  2  0  0  0  0
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 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 19 11  1  0  0  0  0
 20 14  2  0  0  0  0
 21 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 16  1  0  0  0  0
 26  3  1  0  0  0  0
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 27  5  1  1  0  0  0
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 27 22  1  0  0  0  0
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 30 15  2  0  0  0  0
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 39 15  1  0  0  0  0
 28 39  1  6  0  0  0
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 19 42  1  6  0  0  0
 21 43  1  6  0  0  0
 22 44  1  6  0  0  0
 24 45  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM003085

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12C[C@]([H])(O)[C@@]3(C)C(=O)[C@]([H])(O)C4=C(C)[C@@]([H])(O)C[C@@](O)([C@@]([H])(OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1

> <INCHI_KEY>
YWLXLRUDGLRYDR-ZHPRIASZSA-N

> <FORMULA>
C29H36O10

> <MOLECULAR_WEIGHT>
544.5901

> <EXACT_MASS>
544.230847372

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.637442007272604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
0.6016035376666673

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.590795874688169

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.294341205156027

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0196919687177113

> <JCHEM_POLAR_SURFACE_AREA>
159.81999999999996

> <JCHEM_REFRACTIVITY>
136.19709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-deacetylbaccatin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4125

> <NAME>
10-Deacetylbaccatin III

> <CAS>
32981-86-5

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

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