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-[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]propanoate

• ChemBase ID: 209591
• Molecular Formular: C33H41NO8
• Molecular Mass: 579.68054
• Monoisotopic Mass: 579.28321728
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCc3cc4c(OCO4)cc3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)CCC(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H41NO8/c1-31-12-9-22(35)16-21(31)4-5-23-24(31)10-13-32(2)25(23)11-14-33(32,39)28(36)18-40-30(38)8-7-29(37)34-17-20-3-6-26-27(15-20)42-19-41-26/h3,6,15-16,23-25,39H,4-5,7-14,17-19H2,1-2H3,(H,34,37)/t23-,24+,25+,31+,32+,33+/m1/s1
• InChIKey: YMTWRIKLOREEMP-FEZMQHRXSA-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-[(2H-1,3-benzodioxol-5-ylmethyl)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-[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]propanoate

Database IDs

• PubChem SID: 164265501
• PubChem CID: 16402854

CALCULATED PROPERTIES

• Acid pKa: 12.61352
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.6143594
• LogD (pH = 7.4): 3.6143568
• Log P: 3.6143594
• Molar Refractivity: 152.9507 cm^3
• Polarizability: 60.30828 Å^3
• Polar Surface Area: 128.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds