(1R,2S,4S,5R,10R,11S)-5-hydroxy-10-methyl-16-[(2S)-3-oxobutan-2-yl]-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-7,14(19),15,17-tetraen-9-one

• ChemBase ID: 306326
• Molecular Formular: C23H26O4
• Molecular Mass: 366.45014
• Monoisotopic Mass: 366.18310931
• SMILES: C1=CC[C@]2([C@](C1=O)([C@@H]1[C@@H]([C@H]3[C@@H]2O3)c2c(CC1)cc(cc2)[C@@H](C(=O)C)C)C)O
• Canonical SMILES: CC(=O)[C@H](c1ccc2c(c1)CC[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O)C
• InChI: InChI=1S/C23H26O4/c1-12(13(2)24)14-6-8-16-15(11-14)7-9-17-19(16)20-21(27-20)23(26)10-4-5-18(25)22(17,23)3/h4-6,8,11-12,17,19-21,26H,7,9-10H2,1-3H3/t12-,17+,19+,20+,21+,22+,23+/m1/s1
• InChIKey: VQFOJPNKEBMIOZ-FUCZFMSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4S,5R,10R,11S)-5-hydroxy-10-methyl-16-[(2S)-3-oxobutan-2-yl]-3-oxapentacyclo[9.8.0.0^2,^4.0^5,^1^0.0^1^4,^1^9]nonadeca-7,14(19),15,17-tetraen-9-one
• IUPAC Traditional name: (1R,2S,4S,5R,10R,11S)-5-hydroxy-10-methyl-16-[(2S)-3-oxobutan-2-yl]-3-oxapentacyclo[9.8.0.0^2,^4.0^5,^1^0.0^1^4,^1^9]nonadeca-7,14(19),15,17-tetraen-9-one
• Synonyms: BBP03144

CALCULATED PROPERTIES

• Acid pKa: 13.095836
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4958968
• LogD (pH = 7.4): 3.495896
• Log P: 3.4958968
• Molar Refractivity: 102.893 cm^3
• Polarizability: 39.85328 Å^3
• Polar Surface Area: 66.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder