2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3-[(2,2-dimethoxyethyl)carbamoyl]propanoate

• ChemBase ID: 210637
• Molecular Formular: C29H41NO9
• Molecular Mass: 547.63714
• Monoisotopic Mass: 547.2781319
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCC(OC)OC)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)C=C3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: COC(CNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)OC
• InChI: InChI=1S/C29H41NO9/c1-27-11-9-18(31)13-17(27)5-6-19-20-10-12-29(36,28(20,2)14-21(32)26(19)27)22(33)16-39-24(35)8-7-23(34)30-15-25(37-3)38-4/h9,11,13,19-21,25-26,32,36H,5-8,10,12,14-16H2,1-4H3,(H,30,34)/t19-,20-,21-,26+,27-,28-,29-/m0/s1
• InChIKey: UDHORHSGYFBIQZ-SEYUJESISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3-[(2,2-dimethoxyethyl)carbamoyl]propanoate
• IUPAC Traditional name: 2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3-[(2,2-dimethoxyethyl)carbamoyl]propanoate

Database IDs

• PubChem SID: 164266547
• PubChem CID: 16403409

CALCULATED PROPERTIES

• Acid pKa: 12.558035
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.1876385
• LogD (pH = 7.4): 1.1876357
• Log P: 1.1876386
• Molar Refractivity: 142.0816 cm^3
• Polarizability: 55.599094 Å^3
• Polar Surface Area: 148.46 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds