171714321
  -OEChem-04172502142D

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M  END
> <PUBCHEM_COMPOUND_CID>
171714321

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1570

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/+ABAAAAAAAAAAAAAGABgAWLAAAA8WLEAAAAAAAAB/AAAHgQYAAAADzzl3ga+yfPuFAisAzX3XASC8KBxGjga+LW4fJgKZvLg8bmXMAhk1gH46Ae82fMfiAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethyl-cyclopropanecarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methyl-1-piperazinyl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethyl-1-cyclopropanecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>S</I>)-<I>N</I>-[(7<I>S</I>,13<I>S</I>)-21-ethyl-20-[2-[(1<I>S</I>)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.1<SUP>2,5</SUP>.1<SUP>9,13</SUP>.1<SUP>10,12</SUP>.0<SUP>22,26</SUP>]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2R,3S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl]-17,17-dimethyl-8,14-bis(oxidanylidene)-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethyl-cyclopropane-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S)-N-[(7S,13S)-21-ethyl-8,14-diketo-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazino)-3-pyridyl]-17,17-dimethyl-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethyl-cyclopropanecarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C46H60N8O5S/c1-9-53-37-11-10-28-18-32(37)34(42(53)33-19-31(22-47-40(33)27(4)58-8)52-14-12-51(7)13-15-52)21-46(5,6)24-59-45(57)41-29-16-30(17-29)54(50-41)44(56)35(20-38-48-36(28)23-60-38)49-43(55)39-25(2)26(39)3/h10-11,18-19,22-23,25-27,29-30,35,39,41,50H,9,12-17,20-21,24H2,1-8H3,(H,49,55)/t25-,26+,27-,29?,30?,35-,39?,41-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DPKDQKDHUDKBNH-RUUSDHCJSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
836.44073822

> <PUBCHEM_MOLECULAR_FORMULA>
C46H60N8O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
837.1

> <PUBCHEM_SMILES>
CCN1C2=C3C=C(C=C2)C4=CSC(=N4)C[C@@H](C(=O)N5C6CC(C6)[C@H](N5)C(=O)OCC(CC3=C1C7=C(N=CC(=C7)N8CCN(CC8)C)[C@H](C)OC)(C)C)NC(=O)C9[C@@H]([C@@H]9C)C

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=C3C=C(C=C2)C4=CSC(=N4)CC(C(=O)N5C6CC(C6)C(N5)C(=O)OCC(CC3=C1C7=C(N=CC(=C7)N8CCN(CC8)C)C(C)OC)(C)C)NC(=O)C9C(C9C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=C3C=C(C=C2)C4=CSC(=N4)C[C@@H](C(=O)N5C6CC(C6)[C@H](N5)C(=O)OCC(CC3=C1C7=C(N=CC(=C7)N8CCN(CC8)C)[C@H](C)OC)(C)C)NC(=O)C9[C@@H]([C@@H]9C)C

> <PUBCHEM_CACTVS_TPSA>
162

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
836.44073822

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
60

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
1  32  8
1  40  8
10  32  8
10  38  8
11  39  8
11  41  8
13  48  8
13  55  8
20  24  5
21  25  5
22  28  6
36  37  8
36  39  8
37  41  8
37  43  8
38  40  8
41  45  8
42  43  8
42  46  8
44  48  8
44  49  8
45  46  8
49  51  8
51  55  8
52  58  5
27  9  5

$$$$
