Mrv0541 02231218162D          

 49 55  0  0  1  0            999 V2000
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    6.8437   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3381   -4.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4389   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1655   -0.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521   -1.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1680   -0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7348   -0.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9793   -4.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5204   -0.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5679   -4.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390   -2.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5391   -0.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7105   -3.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974   -3.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3084

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12OC3(CC4=CC=CC=C4)O[C@]1(C[C@@H](C)[C@]1(O3)[C@]3([H])C=C(C)C(=O)[C@@]3(O)CC(COC(=O)CC3=CC(OC)=C(O)C=C3)=C[C@@]21[H])C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36?,37-/m1/s1

> <INCHI_KEY>
DSDNAKHZNJAGHN-IHCAYWNCSA-N

> <FORMULA>
C37H40O9

> <MOLECULAR_WEIGHT>
628.7081

> <EXACT_MASS>
628.267232878

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
67.2521068318189

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2R,6R,10S,11R,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
5.588872854333333

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.595947504288457

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.93540161024193

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8507489946897175

> <JCHEM_POLAR_SURFACE_AREA>
120.75000000000003

> <JCHEM_REFRACTIVITY>
170.10499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,6R,10S,11R,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3084

> <NAME>
Resiniferatoxin

> <CAS>
57444-62-9

> <SYNONYMS>
RTX

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

$$$$