(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 10-oxo-10-(pyren-4-yl)decanoate

• ChemBase ID: 153346
• Molecular Formular: C53H70O3
• Molecular Mass: 755.1211
• Monoisotopic Mass: 754.5324961
• SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC=C2[C@@]1(CC[C@@H](C2)OC(=O)CCCCCCCCC(=O)c1cc2cccc3c2c2c1cccc2cc3)C)C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)CCCCCCCCC(=O)c1cc2cccc3c2c2c1cccc2cc3)C)C
• InChI: InChI=1S/C53H70O3/c1-35(2)15-12-16-36(3)45-27-28-46-43-26-25-40-34-41(29-31-52(40,4)47(43)30-32-53(45,46)5)56-49(55)22-11-9-7-6-8-10-21-48(54)44-33-39-19-13-17-37-23-24-38-18-14-20-42(44)51(38)50(37)39/h13-14,17-20,23-25,33,35-36,41,43,45-47H,6-12,15-16,21-22,26-32,34H2,1-5H3/t36-,41+,43+,45-,46+,47+,52+,53-/m1/s1
• InChIKey: RPIMPHZRMMYCJA-MVVUCVQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 10-oxo-10-(pyren-4-yl)decanoate
• IUPAC Traditional name: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 10-oxo-10-(pyren-4-yl)decanoate
• Synonyms: 3β-Hydroxy-5-cholestene 3-(10-[1-pyrene]-10-keto)decanoate; 5-Cholesten-3β-ol 3-(10-[1-pyrene]-10-keto)decanoate; 10-(1-Pyrene)-10-ketodecanoylcholesterol; 3β-羟基-5-胆甾烯3-(10-[1-芘]-10-酮)癸酸酯; 5-胆甾烯-3β-醇3-(10-[1-芘]-10-酮)癸酸酯; 10-(1-芘)-10-酮癸酰基胆甾醇

Database IDs

• CAS Number: 108321-46-6
• PubChem SID: 162247485
• PubChem CID: 71311648

CALCULATED PROPERTIES

• Acid pKa: 16.851528
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 14.11121
• LogD (pH = 7.4): 14.11121
• Log P: 14.11121
• Molar Refractivity: 232.749 cm^3
• Polarizability: 95.496376 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~95% (HPLC)
• Empirical Formula (Hill Notation): C53H70O3