5,11,17,23,29-penta-tert-butylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(31),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27,29-pentadecaene-31,32,33,34,35-pentol

• ChemBase ID: 139218
• Molecular Formular: C55H70O5
• Molecular Mass: 811.1413
• Monoisotopic Mass: 810.52232534
• SMILES: CC(C)(C)c1cc2c(c(c1)Cc1cc(cc(c1O)Cc1cc(cc(c1O)Cc1cc(cc(c1O)Cc1cc(cc(c1O)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)O
• Canonical SMILES: Oc1c2cc(cc1Cc1cc(cc(c1O)Cc1cc(cc(c1O)Cc1c(c(Cc3c(c(C2)cc(c3)C(C)(C)C)O)cc(c1)C(C)(C)C)O)C(C)(C)C)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C55H70O5/c1-51(2,3)41-21-31-16-33-23-42(52(4,5)6)25-35(47(33)57)18-37-27-44(54(10,11)12)29-39(49(37)59)20-40-30-45(55(13,14)15)28-38(50(40)60)19-36-26-43(53(7,8)9)24-34(48(36)58)17-32(22-41)46(31)56/h21-30,56-60H,16-20H2,1-15H3
• InChIKey: HTJNUHSOASZVHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,11,17,23,29-penta-tert-butylhexacyclo[25.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9.1^2^1,^2^5]pentatriaconta-1(31),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27,29-pentadecaene-31,32,33,34,35-pentol
• IUPAC Traditional name: 5,11,17,23,29-penta-tert-butylhexacyclo[25.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9.1^2^1,^2^5]pentatriaconta-1(31),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27,29-pentadecaene-31,32,33,34,35-pentol
• Synonyms: 4-tert-Butylcalix[5]arene; 4-叔丁基杯[5]芳烃

Database IDs

• CAS Number: 81475-22-1
• MDL Number: MFCD00210028
• Beilstein Number: 5234242
• PubChem SID: 162233466; 24851341
• PubChem CID: 2725100

CALCULATED PROPERTIES

• Acid pKa: 7.831314
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 16.664412
• LogD (pH = 7.4): 16.513083
• Log P: 16.666426
• Molar Refractivity: 251.92 cm^3
• Polarizability: 96.32314 Å^3
• Polar Surface Area: 101.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 310-312 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C55H70O5

DETAILS

Sigma Aldrich - 19719

Other Notes
Starting material for the synthesis of derivatives1,2
Packaging
250 mg in glass bottle