(1S,3R,6S,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol

• ChemBase ID: 207080
• Molecular Formular: C30H50O5
• Molecular Mass: 490.715
• Monoisotopic Mass: 490.3658247
• SMILES: [C@@]123[C@]4(C2)C(C([C@H](CC4)O)(C)C)[C@H](C[C@H]1[C@]1([C@@]([C@@H]([C@@]2(O[C@H](C(O)(C)C)CC2)C)[C@H](C1)O)(CC3)C)C)O
• Canonical SMILES: O[C@H]1C[C@@]2([C@]([C@H]1[C@@]1(C)CC[C@H](O1)C(O)(C)C)(C)CC[C@@]13[C@H]2C[C@H](O)C2[C@]3(C1)CC[C@@H](C2(C)C)O)C
• InChI: InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19-,20-,21-,22?,23-,26+,27-,28+,29-,30+/m0/s1
• InChIKey: WENNXORDXYGDTP-BRYPHOLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,6S,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-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-6,9,14-triol
• IUPAC Traditional name: (1S,3R,6S,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-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-6,9,14-triol

Database IDs

• PubChem SID: 164262990
• PubChem CID: 16401760

CALCULATED PROPERTIES

• Acid pKa: 14.024293
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.5997934
• 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