475277
  -OEChem-06252205292D

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 20  4  1  1  0  0  0
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 26  5  1  6  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
475277

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1610

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
14

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aNGjAAASAACRVAAAGgAACAAADRSgmAIwDoAABgCAAiBCAAACCAAgIAAIiAAGiIgdNyKGMRqieCGlwBUPuAfA4PwOoAADCAAIQABAAAYQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]heneicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,5<I>R</I>,6<I>R</I>,7<I>S</I>,13<I>S</I>,21<I>R</I>)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2<I>R</I>,3<I>R</I>)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2<I>H</I>-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0<SUP>2,11</SUP>.0<SUP>3,8</SUP>.0<SUP>15,20</SUP>]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

> <PUBCHEM_IUPAC_NAME>
(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,5R,6R,7S,13S,21R)-5,13-bis[3,4-bis(oxidanyl)phenyl]-7-[(2R,3R)-2-[3,4-bis(oxidanyl)phenyl]-3,5,7-tris(oxidanyl)-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]heneicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37+,38-,39-,40-,41-,44-,45+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BYSRPHRKESMCPO-LQNPQWRQSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
864.19016430

> <PUBCHEM_MOLECULAR_FORMULA>
C45H36O18

> <PUBCHEM_MOLECULAR_WEIGHT>
864.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC5=C4C6C(C(O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC5=C4[C@@H]6[C@H]([C@](O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O

> <PUBCHEM_CACTVS_TPSA>
320

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
864.19016430

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
63

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
938

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
43  10  6
19  64  5
21  32  6
22  24  8
22  28  8
23  66  6
24  25  8
25  33  8
27  31  8
27  36  8
28  34  8
29  37  6
30  35  8
30  39  8
31  40  8
32  44  8
32  45  8
33  34  8
35  38  8
36  46  8
37  50  8
37  51  8
38  48  8
39  49  8
20  4  5
40  47  8
42  54  6
44  52  8
45  53  8
46  47  8
48  49  8
26  5  6
50  56  8
51  57  8
52  55  8
53  55  8
54  59  8
54  60  8
56  58  8
57  58  8
59  61  8
60  62  8
61  63  8
62  63  8

$$$$
