12544
  -OEChem-04242409312D

 75 78  0     1  0  0  0  0  0999 V2000
    7.9506   -3.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    0.9391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0317    3.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854    4.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.6339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -1.9348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.9348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -2.4348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.9348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -2.4416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -0.6301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2787   -3.4832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.4763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.3205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3433   -4.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.4905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1642    0.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    1.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    2.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0532    3.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.8541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2820   -4.3332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.0402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.0402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.3522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -1.0425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   -3.1591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.0201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -4.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -4.4770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5488    0.0652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.6852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.0652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    0.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.5089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.5059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6745   -1.4369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.8202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.5069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -4.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   -0.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.4393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578   -4.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.4788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.6507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.5645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    3.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7631    2.2205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3564    2.7528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2243    4.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
  1 65  1  0  0  0  0
 26  2  1  6  0  0  0
  2 69  1  0  0  0  0
  3 30  2  0  0  0  0
  4 32  1  0  0  0  0
  4 75  1  0  0  0  0
  5 32  2  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  6 72  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 33  1  6  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  1  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 34  1  1  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 35  1  6  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 24  1  1  0  0  0
 12 18  1  0  0  0  0
 12 22  1  0  0  0  0
 12 36  1  6  0  0  0
 13 19  1  0  0  0  0
 13 23  1  0  0  0  0
 13 37  1  1  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 25  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  6  0  0  0
 22 54  1  0  0  0  0
 23 26  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 26  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 29  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 30  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 31 32  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12544

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
727

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAHgAQCAAADxThgAYCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACEBIAgCAEQAAEFgCQAAGY6PSPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[(4<I>R</I>)-4-[(3<I>R</I>,5<I>S</I>,7<I>R</I>,8<I>R</I>,9<I>S</I>,10<I>S</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GHCZAUBVMUEKKP-GYPHWSFCSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
449.31412347

> <PUBCHEM_MOLECULAR_FORMULA>
C26H43NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
449.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
449.31412347

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
16  1  6
10  35  6
11  24  5
12  36  6
13  37  5
26  2  6
22  28  6
7  33  6
8  21  5
9  34  5

$$$$