Mrv0541 08291401302D          

 39 43  0  0  1  0            999 V2000
    1.0351    3.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811    3.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   -0.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263   -0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472    2.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190    2.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    4.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434   -0.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325    0.6791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0940    0.8421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7383    2.6066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3118    1.1387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5061    1.3162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0407    1.0985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7296    1.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1821    2.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259    1.4985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9169    0.7421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5914    1.5685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4260    2.1373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9592    4.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -0.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774    1.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155    0.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923    2.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886    3.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    0.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368    1.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993    0.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204    1.5484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4085    3.0876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676    0.3944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7313    1.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704    1.3938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5532    1.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20 19  1  0  0  0  0
 21  5  1  1  0  0  0
 21 10  1  0  0  0  0
 21 13  1  0  0  0  0
 22  6  1  1  0  0  0
 22 14  1  0  0  0  0
 22 17  1  0  0  0  0
 23  9  1  0  0  0  0
 23 10  1  1  0  0  0
 23 14  1  0  0  0  0
 23 18  1  0  0  0  0
 24 15  1  0  0  0  0
 24 17  1  0  0  0  0
 24 20  1  0  0  0  0
 25 11  2  0  0  0  0
 26 12  2  0  0  0  0
 21 27  1  6  0  0  0
 22 28  1  6  0  0  0
 24 29  1  1  0  0  0
 30 11  1  0  0  0  0
 15 30  1  1  0  0  0
 31 12  1  0  0  0  0
 18 31  1  6  0  0  0
 32 16  1  0  0  0  0
 32 19  1  0  0  0  0
 13 33  1  6  0  0  0
 14 34  1  1  0  0  0
 15 35  1  6  0  0  0
 16 36  1  6  0  0  0
 17 37  1  6  0  0  0
 18 38  1  6  0  0  0
 19 39  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM003095

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H36O8/c1-11(25)30-15-9-23-10-21(5,27)13(18(23)31-12(2)26)7-8-14(23)22(6,28)17-16-19(32-16)20(3,4)24(15,17)29/h13-19,27-29H,7-10H2,1-6H3/t13-,14+,15-,16+,17+,18+,19+,21-,22-,23+,24-/m1/s1

> <INCHI_KEY>
BQXZYRJBFJGDSL-MCFSDBFISA-N

> <FORMULA>
C24H36O8

> <MOLECULAR_WEIGHT>
452.5378

> <EXACT_MASS>
452.241018128

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
46.96284581803626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,4R,6R,8S,9S,10R,11R,14R,15R,17S)-17-(acetyloxy)-4,10,15-trihydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.0¹,¹¹.0⁴,⁹.0⁶,⁸]heptadecan-3-yl acetate

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
0.01571311766666781

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.275023218098877

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.017596878113736

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9372974380097068

> <JCHEM_POLAR_SURFACE_AREA>
125.82000000000002

> <JCHEM_REFRACTIVITY>
110.74619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4R,6R,8S,9S,10R,11R,14R,15R,17S)-17-(acetyloxy)-4,10,15-trihydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.0¹,¹¹.0⁴,⁹.0⁶,⁸]heptadecan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4135

> <NAME>
Rhodojaponin I

> <CAS>
26116-88-1

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

$$$$