(2S,5S,10R,11R,14S,15R,17R)-5-hydroxy-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]heptadecan-17-yl acetate

• ChemBase ID: 205533
• Molecular Formular: C32H54O5
• Molecular Mass: 518.76816
• Monoisotopic Mass: 518.39712483
• 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)OC(=O)C)C)C
• Canonical SMILES: CC(=O)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/C32H54O5/c1-19(33)36-22-18-21-20(32(9)17-13-25(37-32)28(4,5)35)10-15-30(21,7)31(8)16-11-23-27(2,3)24(34)12-14-29(23,6)26(22)31/h20-26,34-35H,10-18H2,1-9H3/t20-,21+,22+,23?,24-,25-,26?,29-,30+,31+,32+/m0/s1
• InChIKey: NBEIUEYVYOEVCL-HUJPFOKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5S,10R,11R,14S,15R,17R)-5-hydroxy-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]heptadecan-17-yl acetate
• IUPAC Traditional name: (2S,5S,10R,11R,14S,15R,17R)-5-hydroxy-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]heptadecan-17-yl acetate

Database IDs

• PubChem SID: 164261443
• PubChem CID: 16401397

CALCULATED PROPERTIES

• Acid pKa: 14.325329
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.994328
• LogD (pH = 7.4): 4.994328
• Log P: 4.994328
• Molar Refractivity: 145.2249 cm^3
• Polarizability: 58.716957 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds