2-[(1S,2R,10R,11S,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-(4-hydroxyphenyl)ethyl]carbamoyl}propanoate

• ChemBase ID: 207828
• Molecular Formular: C33H43NO7
• Molecular Mass: 565.69702
• Monoisotopic Mass: 565.30395272
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCc3ccc(cc3)O)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)NCCc1ccc(cc1)O
• InChI: InChI=1S/C33H43NO7/c1-31-15-11-24(36)19-22(31)5-8-25-26(31)12-16-32(2)27(25)13-17-33(32,40)28(37)20-41-30(39)10-9-29(38)34-18-14-21-3-6-23(35)7-4-21/h3-4,6-7,19,25-27,35,40H,5,8-18,20H2,1-2H3,(H,34,38)/t25-,26+,27+,31+,32+,33+/m1/s1
• InChIKey: JNMJRVOWJVRALJ-MXCDKWNYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10R,11S,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-(4-hydroxyphenyl)ethyl]carbamoyl}propanoate
• IUPAC Traditional name: 2-[(1S,2R,10R,11S,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-(4-hydroxyphenyl)ethyl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164263738
• PubChem CID: 16401941

CALCULATED PROPERTIES

• Acid pKa: 9.5042515
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.9761791
• LogD (pH = 7.4): 3.9728389
• Log P: 3.9762218
• Molar Refractivity: 153.9197 cm^3
• Polarizability: 60.262806 Å^3
• Polar Surface Area: 130.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds