Mrv0541 02241219042D          

 25 28  0  0  0  0            999 V2000
    2.2112   -1.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444   -1.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189   -1.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189   -0.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3264   -0.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    0.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189    1.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189    1.8865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700    1.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112    1.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9775   -1.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112   -0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600   -0.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -0.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031   -0.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956    1.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -0.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -1.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5624   -1.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -0.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    0.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034558

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1=C(O)C(O)=C2C(=C1)C(N)C1OC(=O)C22CCCC(C)(C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H27NO4/c1-9(2)10-8-11-12(15(23)14(10)22)20-7-5-6-19(3,4)17(20)16(13(11)21)25-18(20)24/h8-9,13,16-17,22-23H,5-7,21H2,1-4H3

> <INCHI_KEY>
NFXKGLBUURRKEA-UHFFFAOYSA-N

> <FORMULA>
C20H27NO4

> <MOLECULAR_WEIGHT>
345.4327

> <EXACT_MASS>
345.194008357

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.01689308141441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-amino-3,4-dihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-trien-15-one

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
3.152797107267953

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.87103893936423

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.321722330930493

> <JCHEM_PKA_STRONGEST_BASIC>
8.35404237558417

> <JCHEM_POLAR_SURFACE_AREA>
92.78000000000002

> <JCHEM_REFRACTIVITY>
94.37109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-amino-3,4-dihydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-trien-15-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Rosmaricine

> <CAS>
3650-11-1

> <SYNONYMS>
Isorosmaricine

$$$$