(2S,4S,7R,8S,9S,12R,13R,16S,18R)-16-hydroxy-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-en-1-yl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,19-dione

• ChemBase ID: 305191
• Molecular Formular: C30H44O4
• Molecular Mass: 468.66796
• Monoisotopic Mass: 468.32395989
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1C(=CC2=O)[C@@]2([C@@](CC1)([C@H]1[C@H](C2)OC(=O)[C@@H]1CCC=C(C)C)C)C)C)(C)C)O
• Canonical SMILES: CC(=CCC[C@H]1C(=O)O[C@@H]2[C@@H]1[C@]1(C)CC[C@H]3C(=CC(=O)[C@@H]4[C@]3(C)CC[C@@H](C4(C)C)O)[C@]1(C2)C)C
• InChI: InChI=1S/C30H44O4/c1-17(2)9-8-10-18-24-22(34-26(18)33)16-30(7)20-15-21(31)25-27(3,4)23(32)12-13-28(25,5)19(20)11-14-29(24,30)6/h9,15,18-19,22-25,32H,8,10-14,16H2,1-7H3/t18-,19+,22+,23+,24-,25+,28-,29+,30-/m1/s1
• InChIKey: OWDAIHNVLSQWBW-SQAWLGPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,7R,8S,9S,12R,13R,16S,18R)-16-hydroxy-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-en-1-yl)-5-oxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icos-1(20)-ene-6,19-dione
• IUPAC Traditional name: meliasenin B
• Synonyms: Meliasenin B

Database IDs

• CAS Number: 1221262-77-6

CALCULATED PROPERTIES

• Acid pKa: 14.693611
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.4782567
• LogD (pH = 7.4): 5.4782567
• Log P: 5.4782567
• Molar Refractivity: 135.2469 cm^3
• Polarizability: 53.3119 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder