(7S,9R,10R)-7,10-Bis[[(2S,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy]-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID: 10486527
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| Compound Synonyms | (7S,9R,10R)-7,10-Bis[[(2S,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy]-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione |
|---|---|
| Topological Polar Surface Area | 354.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 86.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (7S,9R,10R)-7,10-bis[[(2S,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy]-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C60H88N2O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FOQOXAXHBSEOEQ-MCWJCHAESA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -3.034 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.278 |
| Compound Name | (7S,9R,10R)-7,10-Bis[[(2S,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy]-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1220.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1220.57 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1221.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.880150613953489 |
| Inchi | InChI=1S/C60H88N2O24/c1-12-60(74)22-37(81-38-16-30(61(8)9)55(25(4)77-38)82-42-20-35(66)57(27(6)79-42)84-40-18-33(64)49(68)23(2)75-40)45-48(54(73)46-47(53(45)72)52(71)44-29(51(46)70)14-13-15-32(44)63)59(60)86-39-17-31(62(10)11)56(26(5)78-39)83-43-21-36(67)58(28(7)80-43)85-41-19-34(65)50(69)24(3)76-41/h13-15,23-28,30-31,33-43,49-50,55-59,63-69,72-74H,12,16-22H2,1-11H3/t23-,24-,25-,26-,27-,28-,30-,31-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,49+,50+,55+,56+,57+,58+,59+,60+/m0/s1 |
| Smiles | CC[C@]1(C[C@@H](C2=C([C@H]1O[C@H]3C[C@@H]([C@@H]([C@@H](O3)C)O[C@H]4C[C@@H]([C@@H]([C@@H](O4)C)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)O)O)N(C)C)C(=C6C(=C2O)C(=O)C7=C(C6=O)C=CC=C7O)O)O[C@H]8C[C@@H]([C@@H]([C@@H](O8)C)O[C@H]9C[C@@H]([C@@H]([C@@H](O9)C)O[C@H]1C[C@@H]([C@@H]([C@@H](O1)C)O)O)O)N(C)C)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leontice Smirnowii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Perennis (Plant) Rel Props:Source_db:cmaup_ingredients