71173487
  -OEChem-05062405042D

 55 59  0     1  0  0  0  0  0999 V2000
    7.3142    2.4143    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.8242    3.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9302    4.8485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162    3.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    4.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760   -4.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1822    1.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598   -0.5214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8503    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9143    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    3.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8243    3.2861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9143    1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -0.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1822    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322    4.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152   -1.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6844    2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0451   -1.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323    4.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606   -2.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5446    2.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1944    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1745    1.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6917   -2.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   -3.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2598   -3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0798    1.6130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    0.8014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4512    1.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142    4.9011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230    4.2052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690   -0.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184   -0.6693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2284    1.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0779    1.9383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8608    2.7878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7277    3.3085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5106    4.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6610    3.9409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6411    2.2205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    1.3710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7078    1.5882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   -2.6127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -1.4760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408   -2.2984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632   -1.9944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3076   -2.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6257   -3.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380   -4.8485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  6  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 19  1  0  0  0  0
  3 24  1  0  0  0  0
  4 18  2  0  0  0  0
  5 24  2  0  0  0  0
  6 31  1  0  0  0  0
  6 55  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  2  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 24  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 30  1  0  0  0  0
 25 31  2  0  0  0  0
 25 49  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 32  2  0  0  0  0
 30 53  1  0  0  0  0
 31 32  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71173487

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
909

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAgAAAAAAAAAAAAAAAWAAAAA8QIEAAAAAAFix8AAAHgAgCAAADEzjngYyzvMIFgCoAyXyXAKCgCAhIiAImCF+bNgJZvbC8ZeWcAhm5hHK+QewwPAOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(19R)-19-tert-butoxy-10-ethyl-7-hydroxy-19-iodo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(19R)-10-ethyl-7-hydroxy-19-iodo-19-[(2-methylpropan-2-yl)oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(19<I>R</I>)-10-ethyl-7-hydroxy-19-iodo-19-[(2-methylpropan-2-yl)oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.0<SUP>2,11</SUP>.0<SUP>4,9</SUP>.0<SUP>15,20</SUP>]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_NAME>
(19R)-10-ethyl-7-hydroxy-19-iodo-19-[(2-methylpropan-2-yl)oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(19R)-10-ethyl-19-iodanyl-19-[(2-methylpropan-2-yl)oxy]-7-oxidanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(19R)-19-tert-butoxy-10-ethyl-7-hydroxy-19-iodo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H23IN2O5/c1-5-13-14-8-12(28)6-7-18(14)26-20-15(13)10-27-19(20)9-17-16(21(27)29)11-31-22(30)24(17,25)32-23(2,3)4/h6-9,28H,5,10-11H2,1-4H3/t24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UYLCFYWCXRWWRU-DEOSSOPVSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
546.06517

> <PUBCHEM_MOLECULAR_FORMULA>
C24H23IN2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
546.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(OC(C)(C)C)I)C2=NC5=C1C=C(C=C5)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@]4(OC(C)(C)C)I)C2=NC5=C1C=C(C=C5)O

> <PUBCHEM_CACTVS_TPSA>
89

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
546.06517

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
15  1  6
11  12  8
11  17  8
13  14  8
13  16  8
14  18  8
17  20  8
20  23  8
20  25  8
23  30  8
25  31  8
30  32  8
31  32  8
7  18  8
7  9  8
8  12  8
8  23  8
9  16  8

$$$$