162343296
  -OEChem-04292400072D

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M  END
> <PUBCHEM_COMPOUND_CID>
162343296

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1560

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAAAAAAA0aMGCAAAAAADAAAAAGgAACAAADxSwgAMCCAAABgCIAqBSAAIAAAAgAAAACAFAAAgRFBYAAQAiUAAF4AAPEAPI6PyPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4aS,6R,6aS,6bR,8aR,9R,10S,12aS,13R,14bS)-10-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6,13-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
(4aS,6R,6aS,6bR,8aR,9R,10S,12aS,13R,14bS)-10-[[3,5-dihydroxy-6-methyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-6,13-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>a</I><I>S</I>,6<I>R</I>,6<I>a</I><I>S</I>,6<I>b</I><I>R</I>,8<I>a</I><I>R</I>,9<I>R</I>,10<I>S</I>,12<I>a</I><I>S</I>,13<I>R</I>,14<I>b</I><I>S</I>)-10-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,13-dihydroxy-4<I>a</I>,9-bis(hydroxymethyl)-2,2,6<I>a</I>,6<I>b</I>,9,12<I>a</I>-hexamethyl-3,4,6,6<I>a</I>,7,8,8<I>a</I>,10,11,12,13,14<I>b</I>-dodecahydro-1<I>H</I>-picen-5-one

> <PUBCHEM_IUPAC_NAME>
(4aS,6R,6aS,6bR,8aR,9R,10S,12aS,13R,14bS)-10-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,13-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4aS,6R,6aS,6bR,8aR,9R,10S,12aS,13R,14bS)-4a,9-bis(hydroxymethyl)-10-[4-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-6,13-bis(oxidanyl)-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4aS,6R,6aS,6bR,8aR,9R,10S,12aS,13R,14bS)-10-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-6,13-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-4a,9-dimethylol-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C42H68O15/c1-19-26(47)31(57-35-29(50)28(49)27(48)23(16-43)55-35)30(51)36(54-19)56-25-9-10-38(4)24(39(25,5)17-44)8-11-40(6)32(38)22(46)14-20-21-15-37(2,3)12-13-42(21,18-45)34(53)33(52)41(20,40)7/h14,19,21-33,35-36,43-52H,8-13,15-18H2,1-7H3/t19?,21-,22+,23?,24+,25-,26?,27?,28?,29?,30?,31?,32?,33-,35?,36?,38-,39-,40+,41-,42+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ONZYNENDGFEXPD-RREPNKOLSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
812.45582146

> <PUBCHEM_MOLECULAR_FORMULA>
C42H68O15

> <PUBCHEM_MOLECULAR_WEIGHT>
813.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(C(C(=O)C6(C5CC(CC6)(C)C)CO)O)C)O)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(C(C(C(O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4(C3[C@@H](C=C5[C@]4([C@H](C(=O)[C@@]6([C@H]5CC(CC6)(C)C)CO)O)C)O)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
256

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
812.45582146

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
57

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
11

> <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>
50  10  3
53  12  3
54  13  3
56  14  3
16  31  5
17  32  5
18  25  3
19  35  6
30  2  5
46  2  3
20  59  6
22  40  5
27  67  5
29  43  5
28  3  6
49  51  3
55  57  3
47  8  3
48  9  3
52  9  3

$$$$
