(2R,5R,10R,11R,14R,16R)-14-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,14,16-triol

• ChemBase ID: 207175
• Molecular Formular: C30H52O5
• Molecular Mass: 492.73088
• Monoisotopic Mass: 492.38147476
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C([C@@H](CC4)O)(C)C)CC3)C)C[C@H](C1[C@@]([C@@]1(O[C@H](C(O)(C)C)CC1)C)(CC2)O)O)C)C
• Canonical SMILES: O[C@@H]1CC2[C@@]3(C)CC[C@H](C(C3CC[C@]2([C@]2(C1[C@](O)(CC2)[C@@]1(C)CC[C@H](O1)C(O)(C)C)C)C)(C)C)O
• InChI: InChI=1S/C30H52O5/c1-24(2)19-9-13-27(6)20(26(19,5)12-10-21(24)32)17-18(31)23-28(27,7)15-16-30(23,34)29(8)14-11-22(35-29)25(3,4)33/h18-23,31-34H,9-17H2,1-8H3/t18-,19?,20?,21-,22+,23?,26+,27-,28-,29-,30-/m1/s1
• InChIKey: QYGPFTLXAZGSEF-CFEROVSMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5R,10R,11R,14R,16R)-14-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,14,16-triol
• IUPAC Traditional name: (2R,5R,10R,11R,14R,16R)-14-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,14,16-triol

Database IDs

• PubChem SID: 164263085
• PubChem CID: 16401785

CALCULATED PROPERTIES

• Acid pKa: 13.344938
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 3.5134132
• LogD (pH = 7.4): 3.5134127
• Log P: 3.5134132
• Molar Refractivity: 137.4257 cm^3
• Polarizability: 55.50923 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds