(2S,5S,10S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol

• ChemBase ID: 205210
• Molecular Formular: C29H50O2
• Molecular Mass: 430.7061
• Monoisotopic Mass: 430.38108084
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@H](CC4)O)CO)CC2)CC[C@@H]1[C@@H](CC[C@H](C(C)C)CC)C)C
• Canonical SMILES: CC[C@@H](C(C)C)CC[C@H]([C@H]1CCC2[C@]1(C)CCC1[C@H]2CC=C2[C@]1(CO)CC[C@@H](C2)O)C
• InChI: InChI=1S/C29H50O2/c1-6-21(19(2)3)8-7-20(4)25-11-12-26-24-10-9-22-17-23(31)13-16-29(22,18-30)27(24)14-15-28(25,26)5/h9,19-21,23-27,30-31H,6-8,10-18H2,1-5H3/t20-,21-,23+,24+,25-,26?,27?,28-,29-/m1/s1
• InChIKey: BYLDLYWTMFKRNR-NFYIOFOESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5S,10S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol
• IUPAC Traditional name: (2S,5S,10S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol

Database IDs

• PubChem SID: 164261120
• PubChem CID: 16401318

CALCULATED PROPERTIES

• Acid pKa: 18.204174
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.5637054
• LogD (pH = 7.4): 6.5637054
• Log P: 6.5637054
• Molar Refractivity: 131.5408 cm^3
• Polarizability: 52.255466 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds