(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]-N-(oxan-4-ylmethyl)pentanamide

• ChemBase ID: 225872
• Molecular Formular: C30H51NO4
• Molecular Mass: 489.73024
• Monoisotopic Mass: 489.38180912
• 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)NCC1CCOCC1)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)NCC1CCOCC1)C)C)C
• InChI: InChI=1S/C30H51NO4/c1-19(4-9-28(34)31-18-20-11-14-35-15-12-20)24-7-8-25-23-6-5-21-16-22(32)10-13-29(21,2)26(23)17-27(33)30(24,25)3/h19-27,32-33H,4-18H2,1-3H3,(H,31,34)/t19-,21-,22-,23+,24-,25+,26+,27+,29+,30-/m1/s1
• InChIKey: WNKIIDDBFJUKFC-RGHZRNNISA-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]-N-(oxan-4-ylmethyl)pentanamide
• 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]-N-(oxan-4-ylmethyl)pentanamide

Database IDs

• PubChem SID: 164281782
• PubChem CID: 71691885

CALCULATED PROPERTIES

• Acid pKa: 15.961965
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.629773
• LogD (pH = 7.4): 3.6297796
• Log P: 3.6297796
• Molar Refractivity: 139.2092 cm^3
• Polarizability: 55.47712 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds