Mrv0541 02241212552D          

 31 37  0  0  0  0            999 V2000
    0.8357   -1.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153   -0.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247    0.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.9732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853    1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545    0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507    1.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212    2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268    1.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8483    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1736    1.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5531    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    0.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0563    0.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832   -0.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    0.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409    0.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439   -0.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655    0.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0048    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784   -0.2986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000   -0.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3055   -0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0935   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2760    0.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6704    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8824    0.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958   -0.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
  2 21  1  0  0  0  0
 16 22  1  0  0  0  0
 15 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 13 30  1  0  0  0  0
 25 30  1  0  0  0  0
  2 31  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3779

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(C)OC23CCC4(C)C(CCC5CC6=C(NC7=CC=CC=C67)C45C)C2=CC(=O)C1O3

> <INCHI_IDENTIFIER>
InChI=1S/C27H31NO3/c1-24(2)23-21(29)14-19-18-10-9-15-13-17-16-7-5-6-8-20(16)28-22(17)26(15,4)25(18,3)11-12-27(19,30-23)31-24/h5-8,14-15,18,23,28H,9-13H2,1-4H3

> <INCHI_KEY>
HSFKQYJRJBEWKH-UHFFFAOYSA-N

> <FORMULA>
C27H31NO3

> <MOLECULAR_WEIGHT>
417.5399

> <EXACT_MASS>
417.230393863

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
47.825107292133154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.0¹,²⁰.0⁴,¹⁹.0⁵,¹⁶.0⁶,¹⁴.0⁸,¹³]hexacosa-6(14),8,10,12,20-pentaen-22-one

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
5.369793630333334

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.254733673581658

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.506100908268735

> <JCHEM_PKA_STRONGEST_BASIC>
-4.139739932429583

> <JCHEM_POLAR_SURFACE_AREA>
51.32

> <JCHEM_REFRACTIVITY>
119.91000000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.0¹,²⁰.0⁴,¹⁹.0⁵,¹⁶.0⁶,¹⁴.0⁸,¹³]hexacosa-6(14),8,10,12,20-pentaen-22-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3779

> <NAME>
Paspalicine

> <CAS>
11024-55-8

> <SYNONYMS>
4,5,24,24-Tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one

> <TYPES>
Organic Compound; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$