Amrubicin hydrochloride
PubChem CID: 114897
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| Compound Synonyms | Amrubicin hydrochloride, Amrubicin HCl, 110311-30-3, Calsed, Amrubicin (hydrochloride), SM 5887, SM-5887, 92470-31-0, Amrubicin hydrochloride [USAN], EUL6MP8FZW, (7S,9S)-9-acetyl-9-amino-7-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-6,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione, hydrochloride, 92395-36-3 (HCl), 92395-36-3, (7S,9S)-9-acetyl-9-amino-7-(((2S,4S,5R)-4,5-dihydroxytetrahydro-2H-pyran-2-yl)oxy)-6,11-dihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione hydrochloride, UNII-EUL6MP8FZW, SM5887, Amrubicinhydrochloride, Calsed (TN), SCHEMBL491010, CHEMBL481958, HY-B0067A, DTXSID10911577, BHMLHEQFWVQAJS-IITOGVPQSA-N, Amrubicin hydrochloride (JAN/USAN), AMRUBICIN HYDROCHLORIDE [MI], AMRUBICIN HYDROCHLORIDE [JAN], AMRUBICIN HYDROCHLORIDE [WHO-DD], 5,12-Naphthacenedione, 7,8,9,10-tetrahydro-9-acetyl-9-amino-7-((2-deoxy-beta-D-erythro-pentopyranosyl)oxy)-6,11-dihydroxy-, hydrochloride, (7S-cis)-, 5,12-Naphthacenedione, 9-acetyl-7-((2-deoxy-beta-D-erythro-pentopyranosyl)oxy)-7,8,9,10-tetrahydro-6,11-dihydroxy-, hydrochloride, (7S,9S)-, D07100, Q27277373, (+)-(7S,9S)-9-ACETYL-9-AMINO-7-((2-DEOXY-.BETA.-D-ERYTHRO-PENTOPYRANOSYL)OXY)-6,11-DIHYDROXY-7,8,9,10-TETRAHYDROTETRACENE-5,12-DIONE HYDROCHLORIDE, (+)-(7S,9S)-9-Acetyl-9-amino-7-((2-deoxy-beta-D-erythro-pentopyranosyl)oxy)- 6,11-dihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione hydrochloride, 3-Acetyl-3-amino-5,12-dihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2-deoxypentopyranoside--hydrogen chloride (1/1) |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 881.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (7S,9S)-9-acetyl-9-amino-7-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-6,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione, hydrochloride |
| Prediction Hob | 0.0 |
| Molecular Formula | C25H26ClNO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BHMLHEQFWVQAJS-IITOGVPQSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.467 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.24 |
| Compound Name | Amrubicin hydrochloride |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 519.13 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 519.13 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 519.9 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.195857466666668 |
| Inchi | InChI=1S/C25H25NO9.ClH/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31, /h2-5,14-17,28-29,32-33H,6-9,26H2,1H3, 1H/t14-,15+,16-,17-,25-, /m0./s1 |
| Smiles | CC(=O)[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=CC=CC=C4C3=O)O)O[C@H]5C[C@@H]([C@@H](CO5)O)O)N.Cl |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients