Mrv0541 05041402162D          

 38 43  0  0  1  0            999 V2000
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    3.0068   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6437   -0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718    1.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5560    2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    1.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594   -0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350    1.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    1.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886    1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7051    0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1353   -0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839    0.6203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2147    0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370    0.1673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6729    1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7898    0.2892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2179    1.3780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0414    1.4271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0100    0.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3425    0.6590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2937    1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5129    0.2047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1583    0.5358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6272    0.9396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9337   -0.3828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6055    0.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    1.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031    1.4157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740   -0.6146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0909   -0.4788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2264    2.2030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350    2.2452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2765   -0.1634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588    1.8139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331   -0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
T3D4082

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12C[C@]([H])(C)CN[C@@]1([H])[C@@]([H])(C)[C@@]1(CC[C@]3([H])C(C[C@@]4([H])[C@@]3([H])CC=C3C[C@@]([H])(O)CC[C@]43C)=C1C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1

> <INCHI_KEY>
QASFUMOKHFSJGL-LAFRSMQTSA-N

> <FORMULA>
C27H41NO2

> <MOLECULAR_WEIGHT>
411.6199

> <EXACT_MASS>
411.313729561

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
50.90505200549306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2R,2'R,3R,3aS,5'S,6S,7aR,10'S,11'S)-2',3,6,15'-tetramethyl-3a,4,5,6,7,7a-hexahydro-3H-spiro[furo[3,2-b]pyridine-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadecane]-7',15'-dien-5'-ol

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
3.796466610333332

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.2042894053165

> <JCHEM_PKA_STRONGEST_BASIC>
10.034026772534146

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
122.16909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclopamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4082

> <NAME>
Cyclopamine

> <CAS>
4449-51-8

> <SYNONYMS>
11-Deoxyjervine; [3H]-Cyclopamine.11-Deoxojervine

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

$$$$