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

• ChemBase ID: 304429
• 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(=C)CC[C@H](C(C)(C)O)O)C)C)C)(C)C
• Canonical SMILES: C=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)CC[C@H](C(O)(C)C)O
• InChI: InChI=1S/C30H50O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-29(7)21(20)10-11-23-28(6)16-15-24(31)26(2,3)22(28)14-18-30(23,29)8/h20-23,25,32-33H,1,9-18H2,2-8H3/t20-,21-,22+,23-,25-,28+,29-,30-/m1/s1
• InChIKey: RHHDOPOBWMUHDL-QLOVMQEJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 63543-53-3

CALCULATED PROPERTIES

• Acid pKa: 13.8424425
• 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