(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl hexadecanoate

• ChemBase ID: 304485
• Molecular Formular: C46H80O3
• Molecular Mass: 681.1256
• Monoisotopic Mass: 680.61074642
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@](CC2)(CO)CCC(C1)(C)C)C)C)C)(C)C)OC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)CO)C)C
• InChI: InChI=1S/C46H80O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)49-39-26-27-43(6)37(42(39,4)5)25-28-45(8)38(43)24-23-35-36-33-41(2,3)29-31-46(36,34-47)32-30-44(35,45)7/h23,36-39,47H,9-22,24-34H2,1-8H3/t36-,37-,38+,39-,43-,44+,45+,46+/m0/s1
• InChIKey: ZOXWEJMCUKRYDD-XCNRMXNJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl hexadecanoate
• IUPAC Traditional name: (3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl hexadecanoate
• Synonyms: Erythrodiol 3-palmitate

Database IDs

• CAS Number: 19833-13-7

CALCULATED PROPERTIES

• Acid pKa: 18.920778
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 13.043424
• LogD (pH = 7.4): 13.043424
• Log P: 13.043424
• Molar Refractivity: 207.2734 cm^3
• Polarizability: 83.00837 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder / Oil