(1R,2R,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-14-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-one

• ChemBase ID: 304972
• Molecular Formular: C30H50O4
• Molecular Mass: 474.7156
• Monoisotopic Mass: 474.37091008
• SMILES: C1C(=O)C([C@H]2[C@](C1)([C@@H]1C(=CC2)[C@@]2([C@@](CC1)([C@@H](CC2)[C@@H](C)C[C@H]([C@@H](C(C)(C)O)O)O)C)C)C)(C)C
• Canonical SMILES: O[C@@H]([C@@H](C(O)(C)C)O)C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C
• InChI: InChI=1S/C30H50O4/c1-18(17-22(31)25(33)27(4,5)34)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-23,25,31,33-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,25-,28+,29-,30+/m0/s1
• InChIKey: DCGUKHULKAAOPB-QBLSGNHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-14-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-5-one
• IUPAC Traditional name: (1R,2R,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-14-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-5-one
• Synonyms: Piscidinol A

Database IDs

• CAS Number: 100198-09-2

CALCULATED PROPERTIES

• Acid pKa: 13.028248
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 5.0985155
• LogD (pH = 7.4): 5.0985146
• Log P: 5.0985155
• Molar Refractivity: 137.6981 cm^3
• Polarizability: 54.756832 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder