(1S,4S,8R,9R,12S,13S,14R,16S)-9,14-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione

• ChemBase ID: 305287
• Molecular Formular: C20H26O6
• Molecular Mass: 362.41684
• Monoisotopic Mass: 362.17293855
• SMILES: C1CC([C@@H]2[C@]3([C@H]1OC(=O)[C@]14[C@H]3[C@@H](C[C@@H](C1)C(=C)C4=O)O)CO[C@H]2O)(C)C
• Canonical SMILES: C=C1[C@H]2C[C@H]([C@@H]3[C@](C1=O)(C2)C(=O)O[C@@H]1[C@]23CO[C@H]([C@@H]2C(CC1)(C)C)O)O
• InChI: InChI=1S/C20H26O6/c1-9-10-6-11(21)13-19(7-10,15(9)22)17(24)26-12-4-5-18(2,3)14-16(23)25-8-20(12,13)14/h10-14,16,21,23H,1,4-8H2,2-3H3/t10?,11-,12+,13-,14-,16-,19+,20+/m1/s1
• InChIKey: WZYJEEIAFBHYJS-KYEBMASSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S,8R,9R,12S,13S,14R,16S)-9,14-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.0^1,^1^3.0^4,^1^2.0^8,^1^2]nonadecane-2,18-dione
• IUPAC Traditional name: (1S,4S,8R,9R,12S,13S,14R,16S)-9,14-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.0^1,^1^3.0^4,^1^2.0^8,^1^2]nonadecane-2,18-dione
• Synonyms: Nodosin

Database IDs

• CAS Number: 10391-09-0

CALCULATED PROPERTIES

• Acid pKa: 12.145317
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2847357
• LogD (pH = 7.4): 1.2847279
• Log P: 1.2847358
• Molar Refractivity: 90.728 cm^3
• Polarizability: 36.530647 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5