(2S,5S,10S,14R,15R)-5-hydroxy-15-methyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-2-carbaldehyde

• ChemBase ID: 198657
• Molecular Formular: C27H44O2
• Molecular Mass: 400.63706
• Monoisotopic Mass: 400.33413065
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@H](CC4)O)C=O)CC2)CC[C@@H]1[C@@H](CCCC(C)C)C)C
• Canonical SMILES: O=C[C@]12CC[C@@H](CC1=CC[C@@H]1C2CC[C@]2(C1CC[C@@H]2[C@@H](CCCC(C)C)C)C)O
• InChI: InChI=1S/C27H44O2/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-27(20,17-28)25(22)13-14-26(23,24)4/h8,17-19,21-25,29H,5-7,9-16H2,1-4H3/t19-,21+,22+,23-,24?,25?,26-,27-/m1/s1
• InChIKey: OZJGJSHDHAGQJH-XLIBRTIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5S,10S,14R,15R)-5-hydroxy-15-methyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-2-carbaldehyde
• IUPAC Traditional name: (2S,5S,10S,14R,15R)-5-hydroxy-15-methyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-2-carbaldehyde

Database IDs

• PubChem SID: 164254567
• PubChem CID: 16399219

CALCULATED PROPERTIES

• Acid pKa: 18.270262
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.145965
• LogD (pH = 7.4): 6.1459656
• Log P: 6.1459656
• Molar Refractivity: 121.4083 cm^3
• Polarizability: 48.014973 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds