(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 2-chloroacetate

• ChemBase ID: 107589
• Molecular Formular: C29H47ClO2
• Molecular Mass: 463.13528
• Monoisotopic Mass: 462.32645842
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCl
• Canonical SMILES: ClCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C29H47ClO2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(32-27(31)18-30)13-15-28(21,4)26(23)14-16-29(24,25)5/h9,19-20,22-26H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,28+,29-/m1/s1
• InChIKey: XUXXPLDKUZSGKH-OHPSOFBHSA-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^{11,15}]heptadec-7-en-5-yl 2-chloroacetate; (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 2-chloroacetate
• 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^{11,15}]heptadec-7-en-5-yl 2-chloroacetate; (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 2-chloroacetate
• Synonyms: 3β-Hydroxy-5-cholestene 3-chloroacetate; 5-Cholesten-3β-ol 3-chloroacetate; Cholesteryl chloroacetate; CHOLESTERYL CHLOROACETATE; (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl 2-chloroacetate; 3β-羟基-5-胆甾烯3-氯乙酸酯; 5-胆甾烯-3β-醇3-氯乙酸酯; 氯乙酸胆固醇

Database IDs

• CAS Number: 3464-50-4
• EC Number: 222-415-8
• MDL Number: MFCD00003637
• PubChem SID: 162095451
• PubChem CID: 102417

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.091358
• LogD (pH = 7.4): 8.091358
• Log P: 8.091358
• Molar Refractivity: 134.5212 cm^3
• Polarizability: 53.570515 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C29H47ClO2

DETAILS

MP Biomedicals - 05204266

MP Biomedicals Rare Chemical collection