(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]-N-(3-methylbutyl)pentanamide

• ChemBase ID: 223163
• Molecular Formular: C29H51NO3
• Molecular Mass: 461.72014
• Monoisotopic Mass: 461.3868945
• 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)NCCC(C)C)C)C
• Canonical SMILES: CC(CCNC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C)C
• InChI: InChI=1S/C29H51NO3/c1-18(2)12-15-30-26(33)9-6-19(3)22-7-8-23-27-24(11-14-29(22,23)5)28(4)13-10-21(31)16-20(28)17-25(27)32/h18-25,27,31-32H,6-17H2,1-5H3,(H,30,33)/t19-,20+,21-,22-,23+,24+,25+,27+,28+,29-/m1/s1
• InChIKey: RUCQZNHCAMTJQP-MBZCEDCXSA-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]-N-(3-methylbutyl)pentanamide
• 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]-N-(3-methylbutyl)pentanamide

Database IDs

• PubChem SID: 164279073
• PubChem CID: 49652028

CALCULATED PROPERTIES

• Acid pKa: 16.09171
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.740954
• LogD (pH = 7.4): 4.7409573
• Log P: 4.7409573
• Molar Refractivity: 134.4149 cm^3
• Polarizability: 53.67394 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds