31958
  -OEChem-05042404202D

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   11.5614    1.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
31958

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1140

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAWIAAAA0YIEABYAQAECBgAAAHgAQCAAAD1zhngYuiJPJlgCoAzT3TACCgCA1ACAA2aE4TNgbNnrAtZmHUYhn0AHf6Uf08P4PgAAAAAAAAADCAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(1R,5R,6S,9S,12R)-9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2,4-dimethyl-1H-pyrrole-3-carboxylic acid 1-[(1R,5R,6S,9S,12R)-9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(1<I>R</I>,5<I>R</I>,6<I>S</I>,9<I>S</I>,12<I>R</I>)-9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.1<SUP>5,9</SUP>.0<SUP>1,14</SUP>.0<SUP>2,11</SUP>.0<SUP>6,11</SUP>]tricosa-2,21-dien-22-yl]ethyl 2,4-dimethyl-1<I>H</I>-pyrrole-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
1-[(1R,5R,6S,9S,12R)-9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(1R,5R,6S,9S,12R)-6,16-dimethyl-9,12-bis(oxidanyl)-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-dimethyl-1H-pyrrole-3-carboxylic acid 1-[(1R,5R,6S,9S,12R)-9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3/t20?,21-,24-,27+,28?,29+,30+,31?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ISNYUQWBWALXEY-MXHVQNHZSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
538.30428706

> <PUBCHEM_MOLECULAR_FORMULA>
C31H42N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
538.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CNC(=C1C(=O)OC(C)C2=CCC34C2(CC(C56C3=CCC7C5(CCC(C7)(O6)O)C)O)CN(CCO4)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CNC(=C1C(=O)OC(C)C2=CC[C@@]34C2(C[C@H](C56C3=CC[C@H]7[C@@]5(CC[C@@](C7)(O6)O)C)O)CN(CCO4)C)C

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
538.30428706

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
10  22  6
11  40  6
13  18  3
12  2  5
28  32  3
34  35  8
34  36  8
36  37  8
16  4  6
8  35  8
8  37  8
9  15  3

$$$$