Mrv0541 08291401042D          

 39 44  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
    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
    1.2937    1.0000    0.0000 C   0  0  2  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  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
    4.7051    0.1353    0.0000 C   0  0  0  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
    4.7542   -0.6883    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
   -0.6631    0.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224   -0.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3044    0.9341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.1503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    1.3038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442    0.8668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    0.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D4083

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1

> <INCHI_KEY>
CLEXYFLHGFJONT-DNMILWOZSA-N

> <FORMULA>
C27H39NO3

> <MOLECULAR_WEIGHT>
425.6035

> <EXACT_MASS>
425.292994119

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
51.026308163180644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'S,2R,2'R,3R,3aS,5'S,6S,7aR,10'S,11'S)-5'-hydroxy-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-17'-one

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.385150430999998

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204274989606404

> <JCHEM_PKA_STRONGEST_BASIC>
9.934018076395247

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
122.88819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
jervine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4083

> <NAME>
Jervine

> <CAS>
469-59-0

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

$$$$