162343277
  -OEChem-04282423362D

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M  END
> <PUBCHEM_COMPOUND_CID>
162343277

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1410

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAYAAAAA0aIECAAAAAGCAAAAAGgAACAAAD1SwgAMCCAAABgCAAiBCAAAAAAAgAAAACAAAAAgREAIAAQAiQAAFwAAPAAPA4PwPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(1R,4R)-4-[(3S,8S,9S,10R,11R,13S,14R,17R)-3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(1-hydroxy-1-methyl-ethyl)pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,8S,9S,10R,11R,13S,14R,17R)-3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)-3-oxanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-2-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-2-[(3<I>R</I>,6<I>R</I>)-6-[(3<I>S</I>,8<I>S</I>,9<I>S</I>,10<I>R</I>,11<I>R</I>,13<I>S</I>,14<I>R</I>,17<I>R</I>)-3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,8S,9S,10R,11R,13S,14R,17R)-3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[(3R,6R)-2-methyl-2-oxidanyl-6-[(3S,8S,9S,10R,11R,13S,14R,17R)-4,4,9,13,14-pentamethyl-3,11-bis(oxidanyl)-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(1R,4R)-4-[(3S,8S,9S,10R,11R,13S,14R,17R)-3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(1-hydroxy-1-methyl-ethyl)pentoxy]-4,5-dihydroxy-6-methylol-tetrahydropyran-3-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C42H72O14/c1-20(21-15-16-40(6)26-12-10-22-23(11-13-27(45)38(22,2)3)42(26,8)28(46)17-41(21,40)7)9-14-29(39(4,5)52)55-37-35(33(50)31(48)25(19-44)54-37)56-36-34(51)32(49)30(47)24(18-43)53-36/h10,20-21,23-37,43-52H,9,11-19H2,1-8H3/t20-,21-,23-,24-,25-,26+,27+,28-,29-,30-,31-,32+,33+,34-,35-,36+,37+,40-,41+,42-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NZDCGZOHJTWGOX-CMHYYODASA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
800.49220697

> <PUBCHEM_MOLECULAR_FORMULA>
C42H72O14

> <PUBCHEM_MOLECULAR_WEIGHT>
801.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)C3CCC4(C3(CC(C5(C4CC=C6C5CCC(C6(C)C)O)C)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]3CC[C@]4([C@]3(C[C@H]([C@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O)C)O)C)C

> <PUBCHEM_CACTVS_TPSA>
239

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
800.49220697

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
56

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
20

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
52  11  6
53  12  5
55  13  6
15  26  6
16  27  5
17  57  6
18  30  5
19  58  5
35  2  6
23  64  5
28  37  5
41  3  6
45  3  5
48  50  5
54  56  5
46  6  6
51  6  5
47  7  5
49  8  6

$$$$
