Mrv1572004221605022D          

 47 54  0  0  1  0            999 V2000
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   -0.0148    2.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2616   -0.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7622    0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1997   -1.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076    1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792   -1.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765   -1.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0350    1.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5764    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726    0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877    0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002    1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311   -1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9838   -0.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7698   -0.8841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3630    1.9677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2208   -3.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4718    1.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -2.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959    0.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1103    2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4080   -1.4258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2760   -2.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312    2.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418   -0.4959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    2.7837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
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 22  5  2  0  0  0  0
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 23  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM018666

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12CC3=CC(OC4=CC=C(C[C@]5([H])N(C)CCC6=CC7=C(OCO7)C(OC7=C(OC)C=C(CCN1C)C2=C7)=C56)C=C4)=C(OC)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29+/m1/s1

> <INCHI_KEY>
YVPXVXANRNDGTA-WDYNHAJCSA-N

> <FORMULA>
C37H38N2O6

> <MOLECULAR_WEIGHT>
606.719

> <EXACT_MASS>
606.272986952

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
65.7914965808383

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2¹⁶,¹⁹.1³,¹⁰.1²¹,²⁵.0⁴,⁸.0³¹,³⁵.0¹⁴,³⁹]nonatriaconta-1(33),3(39),4(8),9,16,18,21,23,25(36),31,34,37-dodecaene

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
6.416838633666666

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.316392377787107

> <JCHEM_POLAR_SURFACE_AREA>
61.860000000000014

> <JCHEM_REFRACTIVITY>
172.95509999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cepharanthine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cepharanthine

> <CAS>
481-49-2

$$$$