(1S,3R,6S,8R,10R,11S,12S,14S,16R)-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,10,14-triol

• ChemBase ID: 187695
• Molecular Formular: C30H50O5
• Molecular Mass: 490.715
• Monoisotopic Mass: 490.3658247
• SMILES: [C@]123[C@@]4(C2)[C@H]([C@]2([C@@](C([C@]5(O[C@@H](C(O)(C)C)CC5)C)[C@H](C2)O)(CC4)C)C)[C@@H](C[C@H]1C([C@H](CC3)O)(C)C)O
• Canonical SMILES: O[C@@H]1C[C@H]2C(C)(C)[C@@H](O)CC[C@@]32[C@]2([C@@H]1[C@]1(C)C[C@@H](C([C@@]1(C)CC2)[C@]1(C)CC[C@@H](O1)C(O)(C)C)O)C3
• InChI: InChI=1S/C30H50O5/c1-24(2)19-14-17(31)23-27(6)15-18(32)22(28(7)10-9-21(35-28)25(3,4)34)26(27,5)12-13-30(23)16-29(19,30)11-8-20(24)33/h17-23,31-34H,8-16H2,1-7H3/t17-,18+,19+,20+,21-,22?,23+,26-,27+,28+,29-,30+/m1/s1
• InChIKey: GZMYDRXMKKTTGL-KQUWUJGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,6S,8R,10R,11S,12S,14S,16R)-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecane-6,10,14-triol
• IUPAC Traditional name: (1S,3R,6S,8R,10R,11S,12S,14S,16R)-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecane-6,10,14-triol

Database IDs

• PubChem SID: 164243605
• PubChem CID: 16396881

CALCULATED PROPERTIES

• Acid pKa: 14.205555
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.5997927
• LogD (pH = 7.4): 2.5997932
• Log P: 2.5997934
• Molar Refractivity: 135.716 cm^3
• Polarizability: 54.783054 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds