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

• ChemBase ID: 305375
• Molecular Formular: C30H50O3
• Molecular Mass: 458.7162
• Monoisotopic Mass: 458.37599546
• SMILES: C1C(=O)C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@H](CC2)[C@](CC[C@@H](C(=C)C)O)(O)C)C)C)C)(C)C
• Canonical SMILES: CC(=C)[C@H](CC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)(O)C)O
• InChI: InChI=1S/C30H50O3/c1-19(2)22(31)12-18-30(8,33)21-11-16-28(6)20(21)9-10-24-27(5)15-14-25(32)26(3,4)23(27)13-17-29(24,28)7/h20-24,31,33H,1,9-18H2,2-8H3/t20-,21+,22+,23+,24-,27+,28-,29-,30+/m1/s1
• InChIKey: WLFYAHQFDJKVSZ-QCIZWGLLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,7R,10R,11R,14S,15R)-14-[(2S,5S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• IUPAC Traditional name: (1R,2R,7R,10R,11R,14S,15R)-14-[(2S,5S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• Synonyms: 20,24-Dihydroxydammar-25-en-3-one

Database IDs

• CAS Number: 75069-59-9

CALCULATED PROPERTIES

• Acid pKa: 14.399441
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.231353
• LogD (pH = 7.4): 6.231353
• Log P: 6.231353
• Molar Refractivity: 135.2641 cm^3
• Polarizability: 54.14827 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder