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 42106  1  0  0  0  0
 43 46  2  0  0  0  0
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 45110  1  0  0  0  0
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 50115  1  0  0  0  0
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 50117  1  0  0  0  0
 51118  1  0  0  0  0
 51119  1  0  0  0  0
 51120  1  0  0  0  0
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 75165  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6440368

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2050

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
19

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAYAAAAA0aJEiAAAAAGCAAAAAGgAACAAAD1SwgAMCCAAABgCIAqDSCAIAAAAgAAAACAFAAEgRFBIAIQAiUAAFwAAPIQPK7PzPgAAAAAAAAADCAAYQADCAAYQADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[17-acetyl-8,14,17-trihydroxy-3-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl)oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-methylhex-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-methyl-2-hexenoic acid [17-acetyl-8,14,17-trihydroxy-3-[[5-[[5-[[5-[(5-hydroxy-4-methoxy-6-methyl-2-oxanyl)oxy]-4-methoxy-6-methyl-2-oxanyl]oxy]-4-methoxy-6-methyl-2-oxanyl]oxy]-4-methoxy-6-methyl-2-oxanyl]oxy]-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[17-acetyl-8,14,17-trihydroxy-3-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (<I>E</I>)-3-methylhex-2-enoate

> <PUBCHEM_IUPAC_NAME>
[17-acetyl-8,14,17-trihydroxy-3-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-methylhex-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[17-ethanoyl-3-[4-methoxy-5-[4-methoxy-5-[4-methoxy-5-(4-methoxy-6-methyl-5-oxidanyl-oxan-2-yl)oxy-6-methyl-oxan-2-yl]oxy-6-methyl-oxan-2-yl]oxy-6-methyl-oxan-2-yl]oxy-10,13-dimethyl-8,14,17-tris(oxidanyl)-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-methylhex-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-methylhex-2-enoic acid [17-acetyl-8,14,17-trihydroxy-3-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl)oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C56H90O19/c1-14-15-29(2)22-43(58)72-42-28-41-52(8)18-17-36(23-35(52)16-19-55(41,61)56(62)21-20-54(60,34(7)57)53(42,56)9)71-44-25-38(64-11)49(31(4)68-44)74-46-27-40(66-13)51(33(6)70-46)75-47-26-39(65-12)50(32(5)69-47)73-45-24-37(63-10)48(59)30(3)67-45/h16,22,30-33,36-42,44-51,59-62H,14-15,17-21,23-28H2,1-13H3/b29-22+

> <PUBCHEM_IUPAC_INCHIKEY>
CDJHWNDYFCGYOL-QUPMIFSKSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
1066.60763064

> <PUBCHEM_MOLECULAR_FORMULA>
C56H90O19

> <PUBCHEM_MOLECULAR_WEIGHT>
1067.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=CC(=O)OC1CC2C3(CCC(CC3=CCC2(C4(C1(C(CC4)(C(=O)C)O)C)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)O)OC)OC)OC)OC)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC/C(=C/C(=O)OC1CC2C3(CCC(CC3=CCC2(C4(C1(C(CC4)(C(=O)C)O)C)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)O)OC)OC)OC)OC)C)/C

> <PUBCHEM_CACTVS_TPSA>
235

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1066.60763064

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
75

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
24

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  1  3
22  2  3
21  31  3
23  76  3
24  77  3
26  35  3
39  101  3
25  4  3
42  106  3
45  110  3
47  111  3
48  112  3
53  123  3
57  132  3
58  133  3
59  134  3
61  138  3
64  144  3
65  145  3
66  146  3
68  150  3
70  153  3
71  154  3
72  155  3

$$$$
