(2S,5S,10R,11R,14S,15R,17R)-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-5,17-diol

• ChemBase ID: 206788
• Molecular Formular: C30H52O4
• Molecular Mass: 476.73148
• Monoisotopic Mass: 476.38656014
• SMILES: [C@@]12([C@]3([C@@H]([C@@H]([C@@]4(O[C@H](C(O)(C)C)CC4)C)CC3)C[C@H](C1[C@@]1(C(C([C@H](CC1)O)(C)C)CC2)C)O)C)C
• Canonical SMILES: O[C@@H]1C[C@@H]2[C@H](CC[C@]2([C@]2(C1[C@@]1(C)CC[C@@H](C(C1CC2)(C)C)O)C)C)[C@@]1(C)CC[C@H](O1)C(O)(C)C
• InChI: InChI=1S/C30H52O4/c1-25(2)21-10-15-29(7)24(27(21,5)13-11-22(25)32)20(31)17-19-18(9-14-28(19,29)6)30(8)16-12-23(34-30)26(3,4)33/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21?,22-,23-,24?,27-,28+,29+,30+/m0/s1
• InChIKey: VGALEQRDKRZJFD-SCIWNQGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5S,10R,11R,14S,15R,17R)-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-5,17-diol
• IUPAC Traditional name: (2S,5S,10R,11R,14S,15R,17R)-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-5,17-diol

Database IDs

• PubChem SID: 164262698
• PubChem CID: 16401694

CALCULATED PROPERTIES

• Acid pKa: 14.325329
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.5532017
• LogD (pH = 7.4): 4.5532026
• Log P: 4.5532026
• Molar Refractivity: 136.0734 cm^3
• Polarizability: 54.88781 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds