methyl (2S)-2-[(1S,2S,3S,4R,7S,8R,12R,14R,16S,17R,18S)-8-(furan-3-yl)-1,3,14-trihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate

• ChemBase ID: 305270
• Molecular Formular: C27H32O11
• Molecular Mass: 532.53638
• Monoisotopic Mass: 532.19446184
• SMILES: [C@@H]1([C@]2(C(=O)[C@]3([C@@H]4[C@]5([C@@H]([C@]1([C@@]4(C2)O)C)CC[C@@]1([C@@]5(CC(=O)O[C@H]1c1cocc1)O3)C)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@@]5([C@]1([C@H]3[C@@](C2=O)(O)O5)O)CC(=O)O[C@H]4c1ccoc1)C)O)O
• InChI: InChI=1S/C27H32O11/c1-21-11-24(32)19-26(33)13(23(24,3)16(21)15(29)18(30)35-4)5-7-22(2)17(12-6-8-36-10-12)37-14(28)9-25(22,26)38-27(19,34)20(21)31/h6,8,10,13,15-17,19,29,32-34H,5,7,9,11H2,1-4H3/t13-,15+,16+,17+,19+,21+,22+,23-,24+,25-,26+,27-/m1/s1
• InChIKey: ZDUBHZUNBSRUQC-RUIBRTTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(1S,2S,3S,4R,7S,8R,12R,14R,16S,17R,18S)-8-(furan-3-yl)-1,3,14-trihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.0^2,^1^4.0^3,^1^2.0^4,^1^8.0^7,^1^2]nonadecan-17-yl]-2-hydroxyacetate
• IUPAC Traditional name: methyl (2S)-2-[(1S,2S,3S,4R,7S,8R,12R,14R,16S,17R,18S)-8-(furan-3-yl)-1,3,14-trihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.0^2,^1^4.0^3,^1^2.0^4,^1^8.0^7,^1^2]nonadecan-17-yl]-2-hydroxyacetate
• Synonyms: 1-O-Deacetyl-2α-hydroxykhayanolide E

Database IDs

• CAS Number: 1189801-51-1

CALCULATED PROPERTIES

• Acid pKa: 9.935344
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 0.2811438
• LogD (pH = 7.4): 0.2798967
• Log P: 0.28115973
• Molar Refractivity: 123.4403 cm^3
• Polarizability: 50.241547 Å^3
• Polar Surface Area: 172.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder