154831623
  -OEChem-04282423302D

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M  END
> <PUBCHEM_COMPOUND_CID>
154831623

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAYAAAAA0aMECAAAAAGDAAAAAGgAACAAAD1SwgAMCCAAABgCAAiBCAAAAAAAgAAAACAAAAAgREAIAAQAiQAAFgAAPAAPA4PwPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C42H72O13/c1-21(10-9-14-38(2,3)51)22-11-16-42(8)29(22)23(45)18-27-40(6)15-13-28(39(4,5)26(40)12-17-41(27,42)7)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/b21-10+/t22?,23-,24-,25-,26?,27?,28+,29?,30-,31-,32+,33+,34-,35-,36+,37+,40+,41-,42-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SYVULVCIDUGXBU-DMRYRTFKSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
784.49729235

> <PUBCHEM_MOLECULAR_FORMULA>
C42H72O13

> <PUBCHEM_MOLECULAR_WEIGHT>
785.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(C)(C)O)C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C\CCC(C)(C)O)/C1CC[C@]2(C1[C@H](CC3[C@@]2(CCC4[C@]3(CC[C@H](C4(C)C)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)C)C)O)C

> <PUBCHEM_CACTVS_TPSA>
219

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
784.49729235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
55

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
15

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  6
51  10  5
52  11  6
54  12  5
14  29  6
15  30  5
16  21  3
17  32  6
18  26  3
19  23  3
31  2  6
39  2  6
26  36  3
41  4  5
48  4  6
44  47  6
42  5  6
53  55  6
45  6  5

$$$$
