(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0?,??.0?,?.0??,??.0??,??.0??,??]hexacosan-22-yl (2Z)-2-methylbut-2-enoate

• ChemBase ID: 111553
• Molecular Formular: C32H49NO9
• Molecular Mass: 591.73276
• Monoisotopic Mass: 591.34073215
• SMILES: O=C(O[C@H]1CC[C@@]2([C@]34O[C@@]1(O)[C@H]2CC[C@H]3[C@@]1(O)[C@](O)([C@H]2[C@](O)([C@@H](O)C1)[C@@](O)(C)[C@H]1N(C[C@@H](C)CC1)C2)C4)C)/C(=C\C)/C
• Canonical SMILES: C/C=C(\C(=O)O[C@H]1CC[C@]2([C@H]3[C@]1(O)O[C@]12C[C@@]2([C@@]([C@@H]1CC3)(O)C[C@@H]([C@]1([C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)O)O)O)C)/C
• InChI: InChI=1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3/b18-6-/t17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32-/m0/s1
• InChIKey: DBUCFOVFALNEOO-HWBIYQLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0?,??.0?,?.0??,??.0??,??.0??,??]hexacosan-22-yl (2Z)-2-methylbut-2-enoate
• IUPAC Traditional name: (1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0?,??.0?,?.0??,??.0??,??.0??,??]hexacosan-22-yl (2Z)-2-methylbut-2-enoate
• Synonyms: VERATRINE

Database IDs

• CAS Number: 62-59-9
• EC Number: 200-545-6
• PubChem SID: 162089690
• PubChem CID: 5380394

CALCULATED PROPERTIES

• Acid pKa: 10.876743
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -2.2116275
• LogD (pH = 7.4): -0.5279856
• Log P: 0.8598461
• Molar Refractivity: 151.5922 cm^3
• Polarizability: 61.12232 Å^3
• Polar Surface Area: 160.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 135°C

Safety Information

• European Hazard Symbols: Toxic (T)
• Risk Statements: R:25
• Safety Statements: S:28-36/37/39-45-53

DETAILS

MP Biomedicals - 05219834

MP Biomedicals Rare Chemical collection