(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-1,4,6,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID: 10011629
Connections displayed (default: 10).
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| Topological Polar Surface Area | 374.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 87.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2310.0 |
| 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-1,4,6,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C60H88N2O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BUFDUWWSTPPVQS-IWUUEIEJSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -2.907 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.137 |
| 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-1,4,6,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1236.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1236.57 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1237.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.757657565517241 |
| Inchi | InChI=1S/C60H88N2O25/c1-12-60(75)21-36(82-37-15-28(61(8)9)55(24(4)78-37)83-41-19-34(67)57(26(6)80-41)85-39-17-32(65)49(69)22(2)76-39)45-48(54(74)47-46(53(45)73)51(71)43-30(63)13-14-31(64)44(43)52(47)72)59(60)87-38-16-29(62(10)11)56(25(5)79-38)84-42-20-35(68)58(27(7)81-42)86-40-18-33(66)50(70)23(3)77-40/h13-14,22-29,32-42,49-50,55-59,63-70,73-75H,12,15-21H2,1-11H3/t22-,23-,24-,25-,26-,27-,28-,29-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,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(C=CC(=C7C6=O)O)O)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