(1R,9S,10S,12S,16S,19R,20R,21S,22R)-3,9,21-trihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2,5,7,14-tetraen-4-one

• ChemBase ID: 127975
• Molecular Formular: C29H42O6
• Molecular Mass: 486.64018
• Monoisotopic Mass: 486.29813906
• SMILES: C[C@@H]1[C@H](O)[C@@H](C)[C@H]2O[C@@H]1CC[C@@H](/C=C(/C[C@H](C[C@@H]([C@]1(C=C3C2=C(O)C(=O)C(=C3O1)C)O)C)C)\C)C
• Canonical SMILES: C[C@H]1CC[C@H]2O[C@H]([C@@H]([C@H]([C@H]2C)O)C)C2=C(O)C(=O)C(=C3C2=C[C@@]([C@H](C[C@@H](C/C(=C/1)/C)C)C)(O)O3)C
• InChI: InChI=1S/C29H42O6/c1-14-8-9-22-18(5)24(30)19(6)28(34-22)23-21-13-29(33,17(4)12-16(3)11-15(2)10-14)35-27(21)20(7)25(31)26(23)32/h10,13-14,16-19,22,24,28,30,32-33H,8-9,11-12H2,1-7H3/t14-,16+,17-,18-,19+,22+,24-,28+,29+/m0/s1
• InChIKey: HKLDUJXJTQJSEJ-RDCIJNHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S,10S,12S,16S,19R,20R,21S,22R)-3,9,21-trihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.1^6,^9.0^2,^7]tetracosa-2,5,7,14-tetraen-4-one
• IUPAC Traditional name: (1R,9S,10S,12S,16S,19R,20R,21S,22R)-3,9,21-trihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.1^6,^9.0^2,^7]tetracosa-2,5,7,14-tetraen-4-one
• Synonyms: Kendomycin; (-)-TAN 2162

Database IDs

• CAS Number: 59785-91-0
• PubChem SID: 162222291
• PubChem CID: 5472093
• CHEMBL: 523927
• Wikipedia Title: Kendomycin

CALCULATED PROPERTIES

• Acid pKa: 8.770752
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 4.4622145
• LogD (pH = 7.4): 4.4443407
• Log P: 4.462447
• Molar Refractivity: 139.5285 cm^3
• Polarizability: 53.578865 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in DMSO, methanol
• Apperance: Yellow powder

Safety Information

• Main Hazard: Toxic