154831846
  -OEChem-06252205232D

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M  END
> <PUBCHEM_COMPOUND_CID>
154831846

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1450

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAYAAAAA0aIECAAAAAGCAAAAAGgAACAAAD1SwgAMCCAAABgCIAqBSAAAAAAAgAAAACAEAAAgREBIAAQAiQAAFwAAPAAPI6PyPgAAAAAAAAADAAAQAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,8R,9S,10S,13S,14R,17S)-17-[(1S,4R)-5-hydroxy-1,5-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexyl]-4,4,9,13,14-pentamethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,8R,9S,10S,13S,14R,17S)-17-[(2S,5R)-6-hydroxy-6-methyl-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]heptan-2-yl]-4,4,9,13,14-pentamethyl-3-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>,8<I>R</I>,9<I>S</I>,10<I>S</I>,13<I>S</I>,14<I>R</I>,17<I>S</I>)-17-[(2<I>S</I>,5<I>R</I>)-6-hydroxy-6-methyl-5-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-3-[(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]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

> <PUBCHEM_IUPAC_NAME>
(3R,8R,9S,10S,13S,14R,17S)-17-[(2S,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,8R,9S,10S,13S,14R,17S)-17-[(1S,4R)-5-hydroxy-1,5-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexyl]-4,4,9,13,14-pentamethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C42H70O14/c1-20(9-13-29(39(4,5)52)56-37-35(51)33(49)31(47)25(19-44)54-37)21-15-16-40(6)26-12-10-22-23(42(26,8)27(45)17-41(21,40)7)11-14-28(38(22,2)3)55-36-34(50)32(48)30(46)24(18-43)53-36/h10,20-21,23-26,28-37,43-44,46-52H,9,11-19H2,1-8H3/t20-,21-,23-,24-,25+,26+,28+,29+,30-,31+,32+,33-,34-,35+,36+,37-,40+,41-,42+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
TUFDSEMWRYIOBO-IKXRKSGISA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
798.47655690

> <PUBCHEM_MOLECULAR_FORMULA>
C42H70O14

> <PUBCHEM_MOLECULAR_WEIGHT>
799.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)CO)O)O)O)C2CCC3(C2(CC(=O)C4(C3CC=C5C4CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)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]2CC[C@]3([C@]2(CC(=O)[C@]4([C@@H]3CC=C5[C@@H]4CC[C@H](C5(C)C)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
236

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
798.47655690

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
56

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
19

> <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>
51  10  6
53  12  5
55  13  6
15  26  6
16  27  5
17  57  5
18  30  5
19  58  6
34  2  5
42  2  5
23  65  6
28  37  6
41  3  6
50  3  5
48  52  5
54  56  5
44  6  6
45  7  5
49  9  6

$$$$
