11944583
  -OEChem-04282423202D

 85 89  0     1  0  0  0  0  0999 V2000
    9.7749    1.8008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586   -0.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847   -4.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8098    4.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -1.2625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.2625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -1.7625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    0.0422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -1.7694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.7625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2787   -2.8110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628    0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.9928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1808   -3.3318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3433   -3.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.8182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2352    1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937    0.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2369    2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1885    2.6108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8467   -4.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466   -4.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4992    3.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5486    3.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4497    3.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
11944583

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
910

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAaIAAAAwYIAAAAAAAEDAAAAAGgAACAAAD1SggAICAAAABgCAAiBCAAAAAAAgAAAACAAAAAgBEAIAAQACQAAFgAALAAPA4PQPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,5R,6S,8S,10S,13R,14S,16S,17R)-17-[(2R,5S)-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6,16-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,5R,6S,8S,10S,13R,14S,16S,17R)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyl-2-oxolanyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6,16-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,5<I>R</I>,6<I>S</I>,8<I>S</I>,10<I>S</I>,13<I>R</I>,14<I>S</I>,16<I>S</I>,17<I>R</I>)-17-[(2<I>R</I>,5<I>S</I>)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1<I>H</I>-cyclopenta[a]phenanthrene-3,6,16-triol

> <PUBCHEM_IUPAC_NAME>
(3S,5R,6S,8S,10S,13R,14S,16S,17R)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6,16-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,5R,6S,8S,10S,13R,14S,16S,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5S)-2-methyl-5-(2-oxidanylpropan-2-yl)oxolan-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6,16-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,5R,6S,8S,10S,13R,14S,16S,17R)-17-[(2R,5S)-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6,16-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H50O5/c1-25(2)21(33)10-12-27(5)17-9-13-28(6)24(30(8)14-11-22(35-30)26(3,4)34)20(32)16-29(28,7)18(17)15-19(31)23(25)27/h9,18-24,31-34H,10-16H2,1-8H3/t18-,19+,20+,21+,22+,23+,24+,27-,28-,29+,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KNESISUQBYQIIU-LOIFQKOGSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
490.36582469

> <PUBCHEM_MOLECULAR_FORMULA>
C30H50O5

> <PUBCHEM_MOLECULAR_WEIGHT>
490.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(CCC2(C1C(CC3C2=CCC4(C3(CC(C4C5(CCC(O5)C(C)(C)O)C)O)C)C)O)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]1(CC[C@H](O1)C(C)(C)O)[C@H]2[C@H](C[C@@]3([C@@]2(CC=C4[C@H]3C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)O

> <PUBCHEM_CACTVS_TPSA>
90.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
490.36582469

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <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>
11  26  5
14  41  6
17  28  6
13  2  5
18  3  6
30  69  6
24  4  5
6  20  6
7  21  5
8  36  5
9  37  6

$$$$
