133556355
  -OEChem-04292400202D

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M  END
> <PUBCHEM_COMPOUND_CID>
133556355

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1620

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
19

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAYIAAAA0aNECAAAAAGDAAAAAGgAACAAAD1SwgAMCCAAABgCIAijSiAAAAAAgAAAACAEAAEgRFBIAIQAiUAAFgAAPIQPI7PzPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,5R,8S,10S,13S,14R,17S)-14-hydroxy-3-[(2R,3S,4S,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,5R,8S,10S,13S,14R,17S)-14-hydroxy-3-[[(2R,3S,4S,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-2-oxanyl]oxy]-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxaldehyde

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>,5<I>R</I>,8<I>S</I>,10<I>S</I>,13<I>S</I>,14<I>R</I>,17<I>S</I>)-14-hydroxy-3-[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3-hydroxy-4-methoxy-6-methyl-5-[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-[[(2<I>S</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2<I>H</I>-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

> <PUBCHEM_IUPAC_NAME>
(3R,5R,8S,10S,13S,14R,17S)-14-hydroxy-3-[(2R,3S,4S,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,5R,8S,10S,13S,14R,17S)-3-[(2R,3S,4S,5S,6R)-5-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-methoxy-6-methyl-3-oxidanyl-oxan-2-yl]oxy-13-methyl-14-oxidanyl-17-(5-oxidanylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,5R,8S,10S,13S,14R,17S)-14-hydroxy-3-[(2R,3S,4S,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-17-(5-keto-2H-furan-3-yl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C42H64O19/c1-18-35(61-38-33(51)31(49)29(47)26(60-38)16-56-37-32(50)30(48)28(46)25(14-43)59-37)36(54-3)34(52)39(57-18)58-21-6-10-41(17-44)20(13-21)4-5-24-23(41)7-9-40(2)22(8-11-42(24,40)53)19-12-27(45)55-15-19/h12,17-18,20-26,28-39,43,46-53H,4-11,13-16H2,1-3H3/t18-,20-,21-,22+,23?,24+,25+,26+,28+,29+,30-,31-,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WPNLWBRKPZXVGD-MPIOPWPLSA-N

> <PUBCHEM_XLOGP3>
-3

> <PUBCHEM_EXACT_MASS>
872.40417981

> <PUBCHEM_MOLECULAR_FORMULA>
C42H64O19

> <PUBCHEM_MOLECULAR_WEIGHT>
872.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C=O)O)OC)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2CC[C@@]3([C@@H](C2)CC[C@H]4C3CC[C@@]5([C@]4(CC[C@H]5C6=CC(=O)OC6)O)C)C=O)O)OC)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
290

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
872.40417981

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
61

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
22

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
20  1  6
51  11  5
52  12  6
54  13  5
56  14  6
57  16  5
58  17  6
59  18  5
37  2  6
43  2  5
21  62  6
22  34  6
23  27  3
24  39  6
25  38  6
28  69  5
46  48  5
53  55  6
60  61  6
44  7  5
45  8  6
47  9  5
49  9  6

$$$$
