Rhodomycin A
PubChem CID: 9896436
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| Compound Synonyms | RHODOMYCIN A, beta-Rhodomycin II, Rhodomycin A [MI], 23666-50-4, UNII-6E9E3X300A, NSC-136044, 6E9E3X300A, .BETA.-RHODOMYCIN II, RHODOMYCIN II, .BETA., (7S,9R,10R)-7,10-bis[[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy]-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione, 5,12-Naphthacenedione, 8-ethyl-7,8,9,10-tetrahydro-1,6,8,11-tetrahydroxy-7,10-bis((2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-, (7R,8R,10S)-, 5,12-NAPHTHACENEDIONE, 8-ETHYL-7,8,9,10-TETRAHYDRO-1,6,8,11-TETRAHYDROXY-7,10-BIS((2,3,6-TRIDEOXY-3-(DIMETHYLAMINO)-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-, (7R,8R,10S)-, DTXSID60417690, (7S,9R,10R)-7,10-bis(((2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl)oxy)-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione, RHODOMYCIN II, BETA, beta-Rhodomycin II (8CI), DTXCID101311106, Q27264690, 5,12-Naphthacenedione, 7,8,9,10-tetrahydro-8-ethyl-1,4,6,8,11-pentahydroxy-7,10-bis((2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-, dihydrochloride, (7R-(7-alpha,8-beta,10-beta))- |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (7S,9R,10R)-7,10-bis[[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-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 | 2.6 |
| Molecular Formula | C36H48N2O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NWPIUETWDSWOKV-ZUOHIMJMSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -3.226 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.952 |
| Compound Name | Rhodomycin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 700.321 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 700.321 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 700.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.557348400000001 |
| Inchi | InChI=1S/C36H48N2O12/c1-8-36(46)14-21(49-22-12-18(37(4)5)29(40)15(2)47-22)25-28(35(36)50-23-13-19(38(6)7)30(41)16(3)48-23)34(45)26-27(33(25)44)32(43)24-17(31(26)42)10-9-11-20(24)39/h9-11,15-16,18-19,21-23,29-30,35,39-41,44-46H,8,12-14H2,1-7H3/t15-,16-,18-,19-,21-,22-,23-,29+,30+,35+,36+/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[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O)N(C)C)O |
| Nring | 6.0 |
| 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