3-[(1S,4R,5R,8S,9S,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[7.5.0.01,13.04,8]tetradecan-13-yl]propanoic acid

• ChemBase ID: 304602
• Molecular Formular: C30H48O3
• Molecular Mass: 456.70032
• Monoisotopic Mass: 456.3603454
• SMILES: [C@]12([C@@H](CC[C@@H]3[C@]1(CC[C@]1([C@]3(CC[C@@H]1[C@H](C)CCC=C(C)C)C)C)C2)C(=C)CO)CCC(=O)O
• Canonical SMILES: OCC(=C)[C@@H]1CC[C@@H]2[C@]3([C@]1(CCC(=O)O)C3)CC[C@]1([C@@]2(C)CC[C@@H]1[C@@H](CCC=C(C)C)C)C
• InChI: InChI=1S/C30H48O3/c1-20(2)8-7-9-21(3)23-12-14-28(6)25-11-10-24(22(4)18-31)29(15-13-26(32)33)19-30(25,29)17-16-27(23,28)5/h8,21,23-25,31H,4,7,9-19H2,1-3,5-6H3,(H,32,33)/t21-,23-,24+,25+,27-,28+,29-,30+/m1/s1
• InChIKey: JFCYFLMAPFEZKC-RISGNIHZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,4R,5R,8S,9S,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[7.5.0.0^1,^1^3.0^4,^8]tetradecan-13-yl]propanoic acid
• IUPAC Traditional name: 3-[(1S,4R,5R,8S,9S,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[7.5.0.0^1,^1^3.0^4,^8]tetradecan-13-yl]propanoic acid
• Synonyms: Secaubryenol

Database IDs

• CAS Number: 925932-08-7

CALCULATED PROPERTIES

• Acid pKa: 4.7565794
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.62327
• LogD (pH = 7.4): 3.846735
• Log P: 6.438062
• Molar Refractivity: 135.6634 cm^3
• Polarizability: 53.725075 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0