16395151
  -OEChem-05102418412D

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M  END
> <PUBCHEM_COMPOUND_CID>
16395151

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
818

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAYIAAAAwYIAAAAAAAGDAAAAAHgAECAAAD1ThgAYCCAAQBgCoAjDzCAAAAAAgAAAACAAgAEgAFAIAIQACUAAEgAAIMQOA4PwPgAAAAAAAAACAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(10E,10S,13R)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde oxime

> <PUBCHEM_IUPAC_CAS_NAME>
(10E,10S,13R)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxaldehyde oxime

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(10<I>S</I>,13<I>R</I>)-3,14-dihydroxy-10-[(<I>E</I>)-hydroxyiminomethyl]-13-methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2<I>H</I>-furan-5-one

> <PUBCHEM_IUPAC_NAME>
3-[(10S,13R)-3,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(10S,13R)-10-[(E)-hydroxyiminomethyl]-13-methyl-3,14-bis(oxidanyl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(10E,10S,13R)-3,14-dihydroxy-17-(5-keto-2H-furan-3-yl)-13-methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde oxime

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H31NO5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24-28)23(21,27)9-6-17(21)14-10-20(26)29-12-14/h10-11,13,16-19,25,27-28H,2-9,12H2,1H3/b24-13+/t16?,17?,18?,19?,21-,22-,23?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HSAWPLMZZCZALC-ZHNXZRGVSA-N

> <PUBCHEM_XLOGP3>
0.8

> <PUBCHEM_EXACT_MASS>
401.22022309

> <PUBCHEM_MOLECULAR_FORMULA>
C23H31NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
401.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5=CC(CCC35C=NO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5=CC(CC[C@]35/C=N/O)O

> <PUBCHEM_CACTVS_TPSA>
99.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.22022309

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
7  1  3
10  15  3
11  22  3
14  23  5
26  3  3
8  18  5
9  17  3

$$$$