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-{[(4-methoxyphenyl)methyl]carbamoyl}propanoate

• ChemBase ID: 210110
• Molecular Formular: C33H43NO7
• Molecular Mass: 565.69702
• Monoisotopic Mass: 565.30395272
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCc3ccc(cc3)OC)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)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
• InChI: InChI=1S/C33H43NO7/c1-31-15-12-23(35)18-22(31)6-9-25-26(31)13-16-32(2)27(25)14-17-33(32,39)28(36)20-41-30(38)11-10-29(37)34-19-21-4-7-24(40-3)8-5-21/h4-5,7-8,18,25-27,39H,6,9-17,19-20H2,1-3H3,(H,34,37)/t25-,26+,27+,31+,32+,33+/m1/s1
• InChIKey: DWMAXTHVPVLOMZ-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-{[(4-methoxyphenyl)methyl]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-{[(4-methoxyphenyl)methyl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164266020
• PubChem CID: 16403126

CALCULATED PROPERTIES

• Acid pKa: 12.615004
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.8334546
• LogD (pH = 7.4): 3.833452
• Log P: 3.8334546
• Molar Refractivity: 153.647 cm^3
• Polarizability: 60.33122 Å^3
• Polar Surface Area: 119.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds