(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-1-(pyrrolidin-1-yl)pentan-1-one

• ChemBase ID: 224545
• 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](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CCC(=O)N1CCCC1)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)N1CCCC1)C)C)O)C
• InChI: InChI=1S/C28H47NO3/c1-18(6-9-25(32)29-14-4-5-15-29)21-7-8-22-26-23(11-13-28(21,22)3)27(2)12-10-20(30)16-19(27)17-24(26)31/h18-24,26,30-31H,4-17H2,1-3H3/t18-,19+,20-,21-,22+,23+,24+,26+,27+,28-/m1/s1
• InChIKey: JWFCDGLPKVNFEN-QUKDRKDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-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,7S,9S,10R,11S,14R,15R)-5,9-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: 164280455
• PubChem CID: 52905075

CALCULATED PROPERTIES

• Acid pKa: 18.296339
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7595086
• LogD (pH = 7.4): 3.7595124
• Log P: 3.7595124
• Molar Refractivity: 128.4304 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