Mrv0541 02241212482D          

 32 38  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
    2.8447    1.7576    0.0000 O   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
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 17 18  1  0  0  0  0
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  2 21  1  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3748

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(C)OC23CCC4(C)C5(C)C(CC6=C5NC5=CC=CC=C65)CCC4(O)C2=CC(=O)C1O3

> <INCHI_IDENTIFIER>
InChI=1S/C27H31NO4/c1-23(2)22-19(29)14-20-26(30)10-9-15-13-17-16-7-5-6-8-18(16)28-21(17)25(15,4)24(26,3)11-12-27(20,31-22)32-23/h5-8,14-15,22,28,30H,9-13H2,1-4H3

> <INCHI_KEY>
BPTIXFRJAOKMRK-UHFFFAOYSA-N

> <FORMULA>
C27H31NO4

> <MOLECULAR_WEIGHT>
433.5393

> <EXACT_MASS>
433.225308485

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.60517138787626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
19-hydroxy-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>
4.24

> <JCHEM_LOGP>
4.366401325333333

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.86287261197894

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.617551094451656

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4033673270946103

> <JCHEM_POLAR_SURFACE_AREA>
71.55

> <JCHEM_REFRACTIVITY>
121.28410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19-hydroxy-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>
T3D3748

> <NAME>
Paspalinine

> <CAS>
63722-91-8

> <SYNONYMS>
(1S,4R,5S,16S,19S,23R)-19-Hydroxy-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

$$$$