(1S,2S,14S,15R,17R)-7,11,17-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.02,7.011,15]heptadecane-2-carbaldehyde

• ChemBase ID: 217461
• Molecular Formular: C29H42O11
• Molecular Mass: 566.63718
• Monoisotopic Mass: 566.27271216
• SMILES: [C@@]12(C(C3[C@@H]([C@@]4(C(CC(OC5C(C(C(C(O5)C)O)O)O)CC4)(CC3)O)C=O)[C@@H](C2)O)(CC[C@H]1C1=CC(=O)OC1)O)C
• Canonical SMILES: O=C[C@@]12CCC(CC2(O)CCC2[C@@H]1[C@H](O)C[C@]1(C2(O)CC[C@H]1C1=CC(=O)OC1)C)OC1OC(C)C(C(C1O)O)O
• InChI: InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)21-18(4-7-28(27,36)10-16)29(37)8-5-17(15-9-20(32)38-12-15)26(29,2)11-19(21)31/h9,13-14,16-19,21-25,31,33-37H,3-8,10-12H2,1-2H3/t14?,16?,17-,18?,19+,21+,22?,23?,24?,25?,26+,27-,28?,29?/m0/s1
• InChIKey: AZOXLPPOBHVORY-FYUCBOHISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,14S,15R,17R)-7,11,17-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carbaldehyde
• IUPAC Traditional name: (1S,2S,14S,15R,17R)-7,11,17-trihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carbaldehyde

Database IDs

• PubChem SID: 164273371
• PubChem CID: 16407490

CALCULATED PROPERTIES

• Acid pKa: 7.181447
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): -1.1732936
• LogD (pH = 7.4): -1.5874455
• Log P: -1.1643534
• Molar Refractivity: 138.379 cm^3
• Polarizability: 55.681087 Å^3
• Polar Surface Area: 183.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds