2-[(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}propanoate

• ChemBase ID: 215128
• Molecular Formular: C33H47NO6
• Molecular Mass: 553.72938
• Monoisotopic Mass: 553.34033823
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCC3=CCCCC3)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(OCC(=O)[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C)CCC(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C33H47NO6/c1-31-16-12-24(35)20-23(31)8-9-25-26(31)13-17-32(2)27(25)14-18-33(32,39)28(36)21-40-30(38)11-10-29(37)34-19-15-22-6-4-3-5-7-22/h6,20,25-27,39H,3-5,7-19,21H2,1-2H3,(H,34,37)/t25?,26?,27?,31-,32-,33-/m0/s1
• InChIKey: YLDXDJDYDUJIIP-RFSZYQAGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}propanoate
• IUPAC Traditional name: 2-[(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164271038
• PubChem CID: 16405763

CALCULATED PROPERTIES

• Acid pKa: 12.616231
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.3419714
• LogD (pH = 7.4): 4.341969
• Log P: 4.3419714
• Molar Refractivity: 153.8442 cm^3
• Polarizability: 60.132378 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds