146673262
  -OEChem-07152006002D

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M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
146673262

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1920

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAAAAAAAAAAAAAAAAAAAAWIECBAAAAAAAAAAAAABgAAAHgAYAAAADQyhngICiJLKFACoAyTyTACChCAhIiAYuCEwRJgIJHbAsZGGEAhl8ADI6AeYyPCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,9Z,13Z,19Z,21S,22S)-24-amino-22-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxo-propyl]-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-16-vinyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13,15,17,19-decaen-4-olate

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,9Z,13Z,19Z,21S,22S)-24-amino-22-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13,15,17,19-decaen-4-olate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>,9<I>Z</I>,13<I>Z</I>,19<I>Z</I>,21<I>S</I>,22<I>S</I>)-24-amino-22-[3-[(<I>Z</I>)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.1<SUP>5,8</SUP>.1<SUP>10,13</SUP>.1<SUP>15,18</SUP>.0<SUP>2,6</SUP>]hexacosa-1(23),2(6),4,8(26),9,11,13,15,17,19-decaen-4-olate

> <PUBCHEM_IUPAC_NAME>
(3R,9Z,13Z,19Z,21S,22S)-24-amino-22-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13,15,17,19-decaen-4-olate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,9Z,13Z,19Z,21S,22S)-24-azanyl-22-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxidanylidene-propyl]-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13,15,17,19-decaen-4-olate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,9Z,13Z,19Z,21S,22S)-24-amino-3-carbomethoxy-22-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-keto-propyl]-11-ethyl-12,17,21,26-tetramethyl-16-vinyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13,15,17,19-decaen-4-olate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C45H57N5O5/c1-11-29-25(6)33-22-37-30(12-2)27(8)36(50(37)46)21-34-26(7)31(16-17-38(51)55-19-18-24(5)15-13-14-23(3)4)42(48-34)40-41(45(53)54-10)44(52)39-28(9)32(49-43(39)40)20-35(29)47-33/h12,18,20-23,26,31,41,47,49,52H,2,11,13-17,19,46H2,1,3-10H3/p-1/b24-18-,33-22-,34-21-,35-20-/t26-,31-,41+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XUXOOYFXWSVINT-REAOZGINSA-M

> <PUBCHEM_XLOGP3_AA>
7.8

> <PUBCHEM_EXACT_MASS>
746.428145

> <PUBCHEM_MOLECULAR_FORMULA>
C45H56N5O5-

> <PUBCHEM_MOLECULAR_WEIGHT>
747

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(C2=CC3=C(C(=C(N3N)C=C4C(C(C(=N4)C5=C6C(=C(C5C(=O)OC)[O-])C(=C(N6)C=C1N2)C)CCC(=O)OCC=C(C)CCCC(C)C)C)C)C=C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC\1=C(/C/2=C/C3=C(C(=C(N3N)/C=C\4/[C@H]([C@@H](C(=N4)C5=C6C(=C([C@@H]5C(=O)OC)[O-])C(=C(N6)/C=C1\N2)C)CCC(=O)OC/C=C(/C)\CCCC(C)C)C)C)C=C)C

> <PUBCHEM_CACTVS_TPSA>
143

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
746.428145

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
55

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <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  15  6
12  20  5
16  26  5
18  19  8
19  23  8
23  24  8
27  31  8
31  34  8
32  35  8
33  34  8
35  37  8
36  37  8
7  18  8
7  24  8
8  27  8
8  33  8
9  32  8
9  36  8

$$$$
