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-[(oxolan-2-ylmethyl)carbamoyl]propanoate

• ChemBase ID: 209907
• Molecular Formular: C30H43NO7
• Molecular Mass: 529.66492
• Monoisotopic Mass: 529.30395272
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCC3OCCC3)(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)NCC1CCCO1
• InChI: InChI=1S/C30H43NO7/c1-28-12-9-20(32)16-19(28)5-6-22-23(28)10-13-29(2)24(22)11-14-30(29,36)25(33)18-38-27(35)8-7-26(34)31-17-21-4-3-15-37-21/h16,21-24,36H,3-15,17-18H2,1-2H3,(H,31,34)/t21?,22-,23+,24+,28+,29+,30+/m1/s1
• InChIKey: KLZUNQZIEUPICU-NYIFTYCQSA-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-[(oxolan-2-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-[(oxolan-2-ylmethyl)carbamoyl]propanoate

Database IDs

• PubChem SID: 164265817
• PubChem CID: 16403023

CALCULATED PROPERTIES

• Acid pKa: 12.615492
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6852417
• LogD (pH = 7.4): 2.6852393
• Log P: 2.685242
• Molar Refractivity: 140.8259 cm^3
• Polarizability: 55.581 Å^3
• Polar Surface Area: 119.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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