2724385
 OpenBabel05082101102D

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M  END
>  <PUBCHEM_COMPOUND_CID>
2724385

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1450

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAYIAAAA0aNECAAAAAGDAAAAAGgAACAAAD1SwgAMCCAAABgCIAiDSCAAAAAAgAAAACAAAAEgRFAIAIQAiUAAFgAAPIQPA4PwPgAAAAAAAAADAAAYQADAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[[(2R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(3<I>S</I>,5<I>R</I>,8<I>R</I>,9<I>S</I>,10<I>S</I>,12<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>R</I>)-3-[(2<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-5-[(2<I>S</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-5-[(2<I>S</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2<I>H</I>-furan-5-one

>  <PUBCHEM_IUPAC_NAME>
3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-10,13-dimethyl-3-[(2R,4S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-12,14-bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
LTMHDMANZUZIPE-PUGKRICDSA-N

>  <PUBCHEM_XLOGP3>
1.3

>  <PUBCHEM_EXACT_MASS>
780.429607

>  <PUBCHEM_MOLECULAR_FORMULA>
C41H64O14

>  <PUBCHEM_MOLECULAR_WEIGHT>
780.9

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O

>  <PUBCHEM_CACTVS_TPSA>
203

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
780.429607

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
55

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
21

>  <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  5
48  10  6
50  10  6
46  11  6
52  13  5
54  14  5
16  56  5
17  57  6
18  29  5
19  31  5
21  2  5
20  58  5
23  34  5
33  3  5
38  3  5
41  43  5
47  49  5
53  55  6
40  7  6
42  8  6
44  8  5

$$$$
