3085191
  Mrv0541 02271202142D          

 39 43  0  0  1  0            999 V2000
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    6.1829    2.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305   -1.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550   -0.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4784   -2.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7124   -2.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9603   -1.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    1.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755    0.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225   -1.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8780    1.6497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6140    1.3448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1419    1.3448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9190    0.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6140   -0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5732    2.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8780   -0.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419   -0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1775    1.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372   -0.0561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8007   -1.1689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7570   -1.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2802   -0.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161    0.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470   -0.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874   -1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4115   -1.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782   -1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058    0.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233   -0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256   -1.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2807   -2.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920   -2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535    1.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875   -1.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012    1.9704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 26  1  0  0  0  0
 11  2  1  1  0  0  0
  3 23  1  0  0  0  0
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 21  4  1  1  0  0  0
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  7 27  1  0  0  0  0
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  9 37  1  0  0  0  0
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 11 13  1  0  0  0  0
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 29 30  2  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041681

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12OC(=O)[C@](C)(O)[C@@H](C)COC3=C(C(C[C@H](C)[C@]1(C)O)=CC1=C3OCO1)C1=C(OC)C(OC)=C(OC)C=C21

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O10/c1-13-8-15-9-18-22(37-12-36-18)24-19(15)20-16(10-17(32-5)21(33-6)23(20)34-7)25(27(13,3)30)38-26(29)28(4,31)14(2)11-35-24/h9-10,13-14,25,30-31H,8,11-12H2,1-7H3/t13-,14-,25-,27-,28+/m0/s1

> <INCHI_KEY>
VLLFEMVDMFTBHG-SMWGPYIJSA-N

> <FORMULA>
C28H34O10

> <MOLECULAR_WEIGHT>
530.5636

> <EXACT_MASS>
530.215197308

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
54.07793812373772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11S,12R,15S,24S,25S)-12,25-dihydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.0³,⁷.0⁸,²².0¹⁶,²¹]pentacosa-1,3(7),8(22),16,18,20-hexaen-13-one

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.0414665026666654

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.691180446540994

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.288337828168418

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3793700141988943

> <JCHEM_POLAR_SURFACE_AREA>
122.14000000000001

> <JCHEM_REFRACTIVITY>
134.908

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11S,12R,15S,24S,25S)-12,25-dihydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.0³,⁷.0⁸,²².0¹⁶,²¹]pentacosa-1,3(7),8(22),16,18,20-hexaen-13-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gomisin D

$$$$