45073470
  -OEChem-04232421022D

 74 77  0     1  0  0  0  0  0999 V2000
    7.2579   -1.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6437    2.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2702   -0.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3630    2.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6181    2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4318    1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4659    0.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0138   -3.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  1  1  6  0  0  0
  1 27  1  0  0  0  0
 14  2  1  6  0  0  0
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 26  4  1  1  0  0  0
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 21 53  1  0  0  0  0
 22 29  2  0  0  0  0
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 37 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45073470

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
996

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBAAAAHgAQCAAAD3zhmAYyCILABgCIAqHSGAICAAAgAAAIiIFIAIgINDaAsRGGcAAm9gCIuAf+2POPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,2R,3E,5R,7S,9E,11R,12S,14S,15R)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1R,2R,3E,5R,7S,9E,11R,12S,14S,15R)-5,12-dihydroxy-5,7,14-trimethyl-13-methylene-6,18-dioxo-16-(phenylmethyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>,2<I>R</I>,3<I>E</I>,5<I>R</I>,7<I>S</I>,9<I>E</I>,11<I>R</I>,12<I>S</I>,14<I>S</I>,15<I>R</I>)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.0<SUP>1,15</SUP>]octadeca-3,9-dien-2-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(1R,2R,3E,5R,7S,9E,11R,12S,14S,15R)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,2R,3E,5R,7S,9E,11R,12S,14S,15R)-5,7,14-trimethyl-13-methylidene-5,12-bis(oxidanyl)-6,18-bis(oxidanylidene)-16-(phenylmethyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1R,2R,3E,5R,7S,9E,11R,12S,14S,15R)-16-benzyl-5,12-dihydroxy-6,18-diketo-5,7,14-trimethyl-13-methylene-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22-,23?,24+,25-,26+,29+,30+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SDZRWUKZFQQKKV-VISWMUCWSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
507.26208790

> <PUBCHEM_MOLECULAR_FORMULA>
C30H37NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
507.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1=O)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](/C=C/[C@@](C1=O)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)O

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
507.26208790

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
13  1  6
10  39  6
11  17  3
12  18  5
14  2  6
22  29  8
22  30  8
28  34  5
29  35  8
30  36  8
35  37  8
36  37  8
26  4  5
8  15  5
9  38  6

$$$$