(1S,2R,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 N-[2-(dimethylamino)ethyl]carbamate

• ChemBase ID: 154874
• Molecular Formular: C32H56N2O2
• Molecular Mass: 500.79924
• Monoisotopic Mass: 500.43417904
• 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(CCC(C2)OC(=O)NCCN(C)C)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)CCC(C2)OC(=O)NCCN(C)C)C)C
• InChI: InChI=1S/C32H56N2O2/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(36-30(35)33-19-20-34(6)7)15-17-31(24,4)29(26)16-18-32(27,28)5/h11,22-23,25-29H,8-10,12-21H2,1-7H3,(H,33,35)/t23-,25?,26+,27-,28+,29+,31+,32-/m1/s1
• InChIKey: HIHOWBSBBDRPDW-MTIZRNOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,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 N-[2-(dimethylamino)ethyl]carbamate
• IUPAC Traditional name: (1S,2R,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 N-[2-(dimethylamino)ethyl]carbamate
• Synonyms: 3β-{N-[2-(Dimethylamino)ethyl]carbamoyl}cholesterol; DC-Chol; Cholesteryl N-(2-dimethylaminoethyl)carbamate

Database IDs

• CAS Number: 137056-72-5
• PubChem SID: 162249012
• PubChem CID: 71110855

CALCULATED PROPERTIES

• Acid pKa: 15.278586
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.577327
• LogD (pH = 7.4): 6.3264146
• Log P: 7.4627895
• Molar Refractivity: 151.3605 cm^3
• Polarizability: 59.96184 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (TLC)
• Empirical Formula (Hill Notation): C32H56N2O2