2-[(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-{[2-(3,4-dihydroxyphenyl)ethyl]carbamoyl}propanoate

• ChemBase ID: 212440
• Molecular Formular: C33H41NO9
• Molecular Mass: 595.67994
• Monoisotopic Mass: 595.2781319
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCc3cc(c(cc3)O)O)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)C(=O)C2)O)C
• Canonical SMILES: O=C(CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(=O)C1C2CCC2=CC(=O)CC[C@]12C)NCCc1ccc(c(c1)O)O
• InChI: InChI=1S/C33H41NO9/c1-31-12-9-21(35)16-20(31)4-5-22-23-10-13-33(42,32(23,2)17-26(38)30(22)31)27(39)18-43-29(41)8-7-28(40)34-14-11-19-3-6-24(36)25(37)15-19/h3,6,15-16,22-23,30,36-37,42H,4-5,7-14,17-18H2,1-2H3,(H,34,40)/t22?,23?,30?,31-,32-,33-/m0/s1
• InChIKey: LRXUOKVWMAAERM-QIMDBXITSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-{[2-(3,4-dihydroxyphenyl)ethyl]carbamoyl}propanoate
• IUPAC Traditional name: 2-[(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-{[2-(3,4-dihydroxyphenyl)ethyl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164268350
• PubChem CID: 16404460

CALCULATED PROPERTIES

• Acid pKa: 9.286689
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 2.7493353
• LogD (pH = 7.4): 2.7438412
• Log P: 2.7494059
• Molar Refractivity: 156.5679 cm^3
• Polarizability: 61.002277 Å^3
• Polar Surface Area: 167.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds