Mrv0541 08291401292D          

 42 45  0  0  0  0            999 V2000
   13.7900   -3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1374    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2257   -4.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8736   -2.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9714   -1.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2305   -2.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4249   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1874    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1874    3.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7749    2.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124    3.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1874    1.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4249    2.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4874   -0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8999   -1.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2499    1.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6322   -1.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4685   -2.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3140   -4.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124    1.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4249    1.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0156   -2.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8999   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6624    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5885   -2.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1374   -0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7361   -2.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9765   -0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9625   -2.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6228   -1.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249   -1.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7595   -1.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124    0.4742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0686   -3.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8352   -2.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2499   -0.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0764    0.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3321   -3.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0109   -0.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6478   -3.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4874    0.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 15 14  1  0  0  0  0
 18  1  1  0  0  0  0
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 23 18  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM003094

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)C(CC(=O)OC1CCC2(C)C(C(O)C3(O)CC(=O)C(C)=C(C(OC(C)=O)C2O)C3(C)C)C1=C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H45NO8/c1-18-23(36)17-33(40)29(38)27-19(2)24(42-25(37)16-22(34(7)8)21-12-10-9-11-13-21)14-15-32(27,6)30(39)28(41-20(3)35)26(18)31(33,4)5/h9-13,22,24,27-30,38-40H,2,14-17H2,1,3-8H3

> <INCHI_KEY>
XMZFIBDTPOUHMW-UHFFFAOYSA-N

> <FORMULA>
C33H45NO8

> <MOLECULAR_WEIGHT>
583.7123

> <EXACT_MASS>
583.314517421

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
60.99854279140466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-(acetyloxy)-1,2,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxotricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl 3-(dimethylamino)-3-phenylpropanoate

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.52190671533333

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.678707951015166

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.924286561487968

> <JCHEM_PKA_STRONGEST_BASIC>
8.787897039525712

> <JCHEM_POLAR_SURFACE_AREA>
133.60000000000002

> <JCHEM_REFRACTIVITY>
156.46240000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-(acetyloxy)-1,2,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxotricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl 3-(dimethylamino)-3-phenylpropanoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4134

> <NAME>
Taxine B

> <CAS>
1361-51-9

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

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