(1R,2R,5S,7R,10R,11R,14S,15R)-14-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-ol

• ChemBase ID: 304859
• Molecular Formular: C30H52O2
• Molecular Mass: 444.73268
• Monoisotopic Mass: 444.3967309
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@H](CC2)[C@](C)(CCC=C(C)C)O)C)C)C)(C)C)O
• Canonical SMILES: CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C
• InChI: InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29-,30+/m1/s1
• InChIKey: NLHQJXWYMZLQJY-TXNIMPHESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5S,7R,10R,11R,14S,15R)-14-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ol
• IUPAC Traditional name: dammarenediol
• Synonyms: Dammar-24-ene-3,20-diol; Dammarenediol II

Database IDs

• CAS Number: 14351-29-2

CALCULATED PROPERTIES

• Acid pKa: 19.489433
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.840702
• LogD (pH = 7.4): 6.8407025
• Log P: 6.8407025
• Molar Refractivity: 135.6434 cm^3
• Polarizability: 54.101017 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5