(7S,9R,10R)-10-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,7,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID: 15715440
Connections displayed (default: 10).
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| Topological Polar Surface Area | 177.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 947.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (7S,9R,10R)-10-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,7,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C28H33NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KYKINCMQPGDGSM-DJNFHWKQSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.528 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.534 |
| Compound Name | (7S,9R,10R)-10-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,7,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 543.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 543.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 543.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4527201076923095 |
| Inchi | InChI=1S/C28H33NO10/c1-5-28(37)10-15(31)18-21(27(28)39-16-9-13(29(3)4)22(32)11(2)38-16)26(36)19-20(25(18)35)24(34)17-12(23(19)33)7-6-8-14(17)30/h6-8,11,13,15-16,22,27,30-32,35-37H,5,9-10H2,1-4H3/t11-,13-,15-,16-,22+,27+,28+/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)N(C)C)C(=C4C(=C2O)C(=O)C5=C(C4=O)C=CC=C5O)O)O)O |
| Nring | 5.0 |
| 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