Mrv0541 08291401092D          

 33 37  0  0  1  0            999 V2000
   -1.2483    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    3.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7130    2.2041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7358    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2040    1.3097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3242    3.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    2.2309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5480    1.7952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8283    1.0193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6081    1.4549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7995    3.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    3.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086    0.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    0.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728    4.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525    0.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232    2.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161    1.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763    2.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15  2  1  0  0  0  0
 15 11  1  0  0  0  0
 16  5  1  0  0  0  0
 16 14  1  6  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 20  1  1  6  0  0  0
 20  6  1  0  0  0  0
 20 16  1  0  0  0  0
 21  7  1  0  0  0  0
 21 13  1  6  0  0  0
 21 17  1  0  0  0  0
 22  8  1  0  0  0  0
 22 11  1  0  0  0  0
 22 21  1  0  0  0  0
 23  9  1  0  0  0  0
 23 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 13  2  0  0  0  0
 15 25  1  6  0  0  0
 26 19  2  0  0  0  0
 22 27  1  6  0  0  0
 23 28  1  6  0  0  0
 29 12  1  0  0  0  0
 29 19  1  0  0  0  0
 15 30  1  1  0  0  0
 16 31  1  1  0  0  0
 17 32  1  1  0  0  0
 18 33  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM003064

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@]([H])(O)CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1

> <INCHI_KEY>
ODJLBQGVINUMMR-HZXDTFASSA-N

> <FORMULA>
C23H32O6

> <MOLECULAR_WEIGHT>
404.4966

> <EXACT_MASS>
404.219888756

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
43.34249881536591

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
0.8683371626666666

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.064862236502563

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182636131216869

> <JCHEM_PKA_STRONGEST_BASIC>
0.2689601481734716

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
105.91689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
strophanthidin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4104

> <NAME>
Strophanthidin

> <CAS>
66-28-4

> <SYNONYMS>
5beta-Hydroxy-19-oxodigitoxigenin; Convallatoxigenin; Corchorgenin; Corchorin; Corchoside a aglycon; Corchsularin; Erysimupicrone; Strophanthidin k; Strophanthidine

> <TYPES>
Organic Compound; Aldehyde; Ether; Ester; Plant Toxin; Natural Compound; PFAS; Phytotoxin

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