methyl (2S)-2-[(1R,4S,5R,6S,8R,9S,10S,11R,14R,15R)-15-(furan-3-yl)-4,6-dihydroxy-8,10,14-trimethyl-3,17-dioxo-2,16-dioxahexacyclo[9.8.0.01,5.04,8.06,10.014,19]nonadec-18-en-9-yl]-2-hydroxyacetate

• ChemBase ID: 305301
• Molecular Formular: C27H30O10
• Molecular Mass: 514.5211
• Monoisotopic Mass: 514.18389716
• SMILES: [C@@H]1([C@@]2([C@]3([C@@H]4[C@@]5([C@@H]([C@]1([C@@]4(C2)O)C)CC[C@@]1(C5=CC(=O)O[C@H]1c1cocc1)C)OC3=O)O)C)[C@@H](C(=O)OC)O
• Canonical SMILES: COC(=O)[C@H]([C@H]1[C@@]2(C)C[C@]3([C@]1(C)[C@H]1CC[C@@]4(C(=CC(=O)O[C@H]4c4ccoc4)[C@@]41[C@H]3[C@@]2(O)C(=O)O4)C)O)O
• InChI: InChI=1S/C27H30O10/c1-22-7-5-13-24(3)17(16(29)19(30)34-4)23(2)11-25(24,32)20-26(13,37-21(31)27(20,23)33)14(22)9-15(28)36-18(22)12-6-8-35-10-12/h6,8-10,13,16-18,20,29,32-33H,5,7,11H2,1-4H3/t13-,16+,17+,18+,20+,22-,23-,24-,25+,26+,27-/m1/s1
• InChIKey: HHKXOKUGOZKYPR-JTNCFZDESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(1R,4S,5R,6S,8R,9S,10S,11R,14R,15R)-15-(furan-3-yl)-4,6-dihydroxy-8,10,14-trimethyl-3,17-dioxo-2,16-dioxahexacyclo[9.8.0.0^1,^5.0^4,^8.0^6,^1^0.0^1^4,^1^9]nonadec-18-en-9-yl]-2-hydroxyacetate
• IUPAC Traditional name: methyl (2S)-2-[(1R,4S,5R,6S,8R,9S,10S,11R,14R,15R)-15-(furan-3-yl)-4,6-dihydroxy-8,10,14-trimethyl-3,17-dioxo-2,16-dioxahexacyclo[9.8.0.0^1,^5.0^4,^8.0^6,^1^0.0^1^4,^1^9]nonadec-18-en-9-yl]-2-hydroxyacetate
• Synonyms: BBP01755

CALCULATED PROPERTIES

• Acid pKa: 11.594054
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.58097047
• LogD (pH = 7.4): 0.5809431
• Log P: 0.5809708
• Molar Refractivity: 122.3759 cm^3
• Polarizability: 49.308548 Å^3
• Polar Surface Area: 152.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder