methyl (2S)-2-[(1S,2S,3S,4R,7S,8R,12R,14R,16R,17R,18S)-8-(furan-3-yl)-1,3-dihydroxy-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: 305471
• Molecular Formular: C27H32O10
• Molecular Mass: 516.53698
• Monoisotopic Mass: 516.19954722
• SMILES: [C@@H]1([C@@]2(C(=O)[C@H]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)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@H](C2=O)O5)O)CC(=O)O[C@H]4c1ccoc1)C)O)O
• InChI: InChI=1S/C27H32O10/c1-22-11-25(32)18-16(19(22)30)37-26-9-14(28)36-20(12-6-8-35-10-12)23(26,2)7-5-13(27(18,26)33)24(25,3)17(22)15(29)21(31)34-4/h6,8,10,13,15-18,20,29,32-33H,5,7,9,11H2,1-4H3/t13-,15+,16-,17+,18+,20+,22-,23+,24-,25+,26-,27+/m1/s1
• InChIKey: HOUJKWFMLMSPNW-DUHTYQCCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(1S,2S,3S,4R,7S,8R,12R,14R,16R,17R,18S)-8-(furan-3-yl)-1,3-dihydroxy-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,16R,17R,18S)-8-(furan-3-yl)-1,3-dihydroxy-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-Deacetylkhayanolide E

Database IDs

• CAS Number: 1007387-95-2

CALCULATED PROPERTIES

• Acid pKa: 12.32299
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.47411937
• LogD (pH = 7.4): 0.47411424
• Log P: 0.47411942
• Molar Refractivity: 121.8979 cm^3
• Polarizability: 49.559185 Å^3
• Polar Surface Area: 152.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder