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(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione | SBID = 1994 | Compound | Pubchem logo

Struc Structure

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Molecular Properties

Interactions: 1
PubChem TPSA/Å2: 186.0
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP): 1.8
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 5.0
Number of H-Bond Acceptors: 11.0
Number of Stereogenic Bonds (E/Z): 0.0
Number of Stereogenic Atoms (R/S): 6.0
3D Volume/Å3: 378.0
Sum Formula: C27H29NO10
M / g/mol: 527.5
Complexity: 960.0
Number of Conformers: 8.0

Identifiers

  • Tags:
  • Name: (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
  • Preferred Abbreviation: daunorubicin
  • IUPAC Name: (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
  • CAS: 20830-81-3
  • CID: 30323
  • InChiKey: STQGQHZAVUOBTE-VGBVRHCVSA-N
  • InChi: InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1
  • CanoSmiles: CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O
  • IsoSmiles: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O