Mrv0541 08291401042D          

 37 41  0  0  1  0            999 V2000
    8.5863    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220   -1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8493   -1.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198    1.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434    1.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0376    0.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043    1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618   -0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855   -0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9315    0.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435    1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1590    1.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8923    0.9943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3828   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101   -0.3437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1671    1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092    0.4596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0768    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144    1.0079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6495   -0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618    0.3182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2374   -0.2757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5041    0.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5381    0.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4649    0.9264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9328    0.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766   -1.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8531    1.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160   -0.7896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802    1.1965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367    1.6466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    1.0551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5434   -0.7217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7709    0.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 15  1  1  1  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  1  0  0  0
 18  5  2  0  0  0  0
 18 12  1  0  0  0  0
 19  9  1  0  0  0  0
 19 12  1  0  0  0  0
 20  7  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21  8  1  0  0  0  0
 22  6  1  0  0  0  0
 22 21  1  0  0  0  0
 23 13  1  0  0  0  0
 23 16  1  0  0  0  0
 23 21  2  0  0  0  0
 24 13  1  0  0  0  0
 24 22  1  0  0  0  0
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 26 25  1  0  0  0  0
 27  4  1  6  0  0  0
 27 10  1  0  0  0  0
 27 18  1  0  0  0  0
 27 24  1  0  0  0  0
 28 14  1  0  0  0  0
 28 26  1  0  0  0  0
 19 29  1  6  0  0  0
 25 30  1  1  0  0  0
 15 31  1  6  0  0  0
 17 32  1  6  0  0  0
 19 33  1  1  0  0  0
 22 34  1  6  0  0  0
 24 35  1  1  0  0  0
 25 36  1  6  0  0  0
 26 37  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4084

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](C)(C1=C(C)C2=C(C=C1)[C@]1([H])CC=C3C[C@@]([H])(O)CC[C@]3(C)[C@@]1([H])C2)[C@]1([H])NC[C@@]([H])(C)C[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1

> <INCHI_KEY>
MALFODICFSIXPO-KFKQDBFTSA-N

> <FORMULA>
C27H39NO2

> <MOLECULAR_WEIGHT>
409.6041

> <EXACT_MASS>
409.298079497

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
49.65718001457323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,5S)-2-[(1S)-1-[(1S,2R,5S,10R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-7,11(16),12,14-tetraen-14-yl]ethyl]-5-methylpiperidin-3-ol

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
4.41318638

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.204289255855077

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.57388006587033

> <JCHEM_PKA_STRONGEST_BASIC>
9.913187751691336

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
124.08889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
veratramine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4084

> <NAME>
Veratramine

> <CAS>
60-70-8

> <SYNONYMS>
(3beta,23beta)-14,15,16,17-Tetradehydroveratraman-3,23-diol

> <TYPES>
Organic Compound; Amine; Plant Toxin; Natural Compound

$$$$