133561661
  -OEChem-06252205522D

116123  0     1  0  0  0  0  0999 V2000
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M  END
> <PUBCHEM_COMPOUND_CID>
133561661

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1400

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAaJEAAA0aNECAAAAAGjQAAAAGgAACAAAD1SwgAMCCAAABgCAAiBCAAAAAAAgAAAACAAAAAgRFAIAIQAiUAAFgAAPIAPA4PwPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]tetrahydropyran-3,5-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxy]-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,5-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.0<SUP>1,14</SUP>.0<SUP>2,11</SUP>.0<SUP>5,10</SUP>.0<SUP>15,20</SUP>]tricosan-7-yl]oxy]oxane-3,5-diol

> <PUBCHEM_IUPAC_NAME>
4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,5-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-2-[[2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-16-oxidanyl-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,5-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl)oxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]tetrahydropyran-3,5-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H64O12/c1-20(2)14-21-15-38(7,46)32-22-8-9-26-36(5)12-11-27(35(3,4)25(36)10-13-37(26,6)39(22)18-40(32,52-21)48-19-39)50-33-30(45)31(23(42)17-47-33)51-34-29(44)28(43)24(16-41)49-34/h14,21-34,41-46H,8-13,15-19H2,1-7H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZQOWXUBGLKIVHR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
736.43977747

> <PUBCHEM_MOLECULAR_FORMULA>
C40H64O12

> <PUBCHEM_MOLECULAR_WEIGHT>
736.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(CO7)O)OC8C(C(C(O8)CO)O)O)O)C)(C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(CO7)O)OC8C(C(C(O8)CO)O)O)O)C)(C)O)C

> <PUBCHEM_CACTVS_TPSA>
177

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
736.43977747

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
52

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
19

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
49  10  3
50  11  3
13  19  3
14  28  3
15  22  3
16  25  3
17  27  3
18  19  3
20  31  3
24  26  3
27  3  3
35  39  3
33  4  3
40  4  3
51  52  3
42  6  3
45  7  3
48  7  3
47  8  3

$$$$
