3037619
  -OEChem-06252205252D

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M  END
> <PUBCHEM_COMPOUND_CID>
3037619

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1510

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAASAAAAA0aMGCBIAAAEjAAAAAGgAACAAAD1SwgAMCCAAABgCAACBCAAAAAAAgAAAICAAAAAgRFAIAIQAiUAAFgAAPIAPA4PwPgAAAAAAAAADCAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,4S,5R,13S,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]tetrahydropyran-2-yl]methoxy]tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,4S,5R,13S,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-2-oxanyl]methoxy]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-2-(hydroxymethyl)-6-[[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-3,4,5-trihydroxy-6-[[(2<I>R</I>,4<I>S</I>,5<I>R</I>,13<I>S</I>,18<I>S</I>)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.0<SUP>1,18</SUP>.0<SUP>4,17</SUP>.0<SUP>5,14</SUP>.0<SUP>8,13</SUP>]tetracos-15-en-10-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,4S,5R,13S,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-6-[[(2R,4S,5R,13S,18S)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-2-oxidanyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,4S,5R,6R)-2-methylol-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,4S,5R,13S,18S)-2-hydroxy-4,5,9,13,20,20-hexamethyl-9-methylol-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]tetrahydropyran-2-yl]methoxy]tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C42H68O14/c1-36(2)13-14-41-20-53-42(25(41)15-36)12-8-24-37(3)10-9-27(38(4,19-44)23(37)7-11-39(24,5)40(42,6)16-26(41)45)56-35-33(51)31(49)29(47)22(55-35)18-52-34-32(50)30(48)28(46)21(17-43)54-34/h8,12,21-35,43-51H,7,9-11,13-20H2,1-6H3/t21-,22-,23?,24?,25+,26-,27?,28-,29-,30+,31+,32-,33-,34-,35+,37+,38?,39-,40+,41?,42?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ACWRMVMYIHRKJI-RAWUFCCHSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
796.46090684

> <PUBCHEM_MOLECULAR_FORMULA>
C42H68O14

> <PUBCHEM_MOLECULAR_WEIGHT>
797.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC23COC4(C2C1)C=CC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(C(C1CC[C@@]3(C2C=CC45[C@]3(C[C@H](C6([C@@H]4CC(CC6)(C)C)CO5)O)C)C)(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
228

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
796.46090684

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
56

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
15

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <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>
52  11  6
53  12  5
55  13  6
15  31  6
16  29  3
17  35  5
18  57  6
19  28  3
23  2  6
20  58  3
21  38  5
24  62  3
45  3  5
34  44  3
39  88  3
48  50  5
54  56  5
46  6  6
47  7  5
49  8  6
51  9  5

$$$$
