(1S,2S,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-15-methyl-5-{4-methyl-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]oxy}-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecane-2-carbaldehyde

• ChemBase ID: 209951
• Molecular Formular: C35H50O9
• Molecular Mass: 614.7661
• Monoisotopic Mass: 614.34548318
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@@H](OC4CC5C(OC6(O5)CCCCC6)C(O4)C)CC3)(CC[C@@H]12)O)C=O)C)O
• Canonical SMILES: O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)OC1OC(C)C2C(C1)OC1(O2)CCCCC1
• InChI: InChI=1S/C35H50O9/c1-21-30-27(43-34(44-30)10-4-3-5-11-34)17-29(41-21)42-23-6-13-32(20-36)25-7-12-31(2)24(22-16-28(37)40-19-22)9-15-35(31,39)26(25)8-14-33(32,38)18-23/h16,20-21,23-27,29-30,38-39H,3-15,17-19H2,1-2H3/t21?,23-,24+,25-,26+,27?,29?,30?,31+,32-,33-,35-/m0/s1
• InChIKey: ZUVIBPJLHNVGBJ-QKKPZQPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-15-methyl-5-{4-methyl-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]oxy}-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carbaldehyde
• IUPAC Traditional name: (1S,2S,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-15-methyl-5-{4-methyl-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]oxy}-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carbaldehyde

Database IDs

• PubChem SID: 164265861
• PubChem CID: 16403040

CALCULATED PROPERTIES

• Acid pKa: 7.1826363
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 3.9931448
• LogD (pH = 7.4): 3.5797136
• Log P: 4.0020633
• Molar Refractivity: 159.2192 cm^3
• Polarizability: 64.04309 Å^3
• Polar Surface Area: 120.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds