(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-1-(pyrrolidin-1-yl)pentan-1-one

• ChemBase ID: 225860
• Molecular Formular: C28H47NO3
• Molecular Mass: 445.67768
• Monoisotopic Mass: 445.35559437
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)N1CCCC1)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)N1CCCC1)C)C)C
• InChI: InChI=1S/C28H47NO3/c1-18(6-11-26(32)29-14-4-5-15-29)22-9-10-23-21-8-7-19-16-20(30)12-13-27(19,2)24(21)17-25(31)28(22,23)3/h18-25,30-31H,4-17H2,1-3H3/t18-,19-,20-,21+,22-,23+,24+,25+,27+,28-/m1/s1
• InChIKey: MRBBEDVJNFJHNU-BJICXTOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-1-(pyrrolidin-1-yl)pentan-1-one
• IUPAC Traditional name: (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-1-(pyrrolidin-1-yl)pentan-1-one

Database IDs

• PubChem SID: 164281770
• PubChem CID: 71691875

CALCULATED PROPERTIES

• Acid pKa: 18.296396
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8374622
• LogD (pH = 7.4): 3.8374662
• Log P: 3.8374662
• Molar Refractivity: 128.3534 cm^3
• Polarizability: 51.101196 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds